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

• ChemBase编号: 332773
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.832579
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5428109
• LogD (pH = 7.4): 3.087653
• Log P: 3.3417501
• 摩尔折射率: 122.7436 cm^3
• 极化性: 47.615982 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4