3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase ID: 482443
• Molecular Formular: C35H43N3O3
• Molecular Mass: 553.73422
• Monoisotopic Mass: 553.33044225
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc3c(cc2)CCC3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C35H43N3O3/c1-40-33-20-28-15-18-38(24-30(28)21-34(33)41-2)32-16-17-37(22-25-7-4-3-5-8-25)23-29(32)12-14-35(39)36-31-13-11-26-9-6-10-27(26)19-31/h3-5,7-8,11,13,19-21,29,32H,6,9-10,12,14-18,22-24H2,1-2H3,(H,36,39)/t29-,32+/m0/s1
• InChIKey: HEUQCQIIUSMKQR-BHDXBOSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• Synonyms: 3-[(3S*,4R*)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2771448
• LogD (pH = 7.4): 3.894801
• Log P: 5.8806744
• Molar Refractivity: 167.3427 cm^3
• Polarizability: 64.02367 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.67
• LOG S: -6.88
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7