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

• ChemBase ID: 332773
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C(=O)CSc2ccccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-28-22-13-18-10-12-25(15-19(18)14-23(22)29-2)20-7-6-11-26(16-20)24(27)17-30-21-8-4-3-5-9-21/h3-5,8-9,13-14,20H,6-7,10-12,15-17H2,1-2H3
• InChIKey: NLTDUXGXCQKHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 6,7-dimethoxy-2-{1-[(phenylthio)acetyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.832579
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5428109
• LogD (pH = 7.4): 3.087653
• Log P: 3.3417501
• Molar Refractivity: 122.7436 cm^3
• Polarizability: 47.615982 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -3.4
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4