N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 347850
• Molecular Formular: C32H39N3O3
• Molecular Mass: 513.67036
• Monoisotopic Mass: 513.29914212
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)NCc1cc2c(OCO2)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39N3O3/c1-34(2)29-17-18-35(22-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26)21-27(29)14-16-32(36)33-20-24-13-15-30-31(19-24)38-23-37-30/h3-13,15,19,27-29H,14,16-18,20-23H2,1-2H3,(H,33,36)/t27-,29+/m0/s1
• InChIKey: JUVNVKYXCPXUCL-LMSSTIIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4077468
• LogD (pH = 7.4): 0.9299014
• Log P: 4.541546
• Molar Refractivity: 151.7556 cm^3
• Polarizability: 59.393982 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -3.58
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9