2-amino-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 707546
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)C(N)(C)C)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,21)19(24)23-8-5-6-16(13-23)22-9-7-14-10-17(25-3)18(26-4)11-15(14)12-22/h10-11,16H,5-9,12-13,21H2,1-4H3
• InChIKey: NQCAXUCOXMBBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• Synonyms: 1-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-methyl-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3225715
• LogD (pH = 7.4): -0.16700104
• Log P: 1.4276923
• Molar Refractivity: 102.9051 cm^3
• Polarizability: 40.18489 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.29
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 4