1-(3-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 348413
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H32N2O3/c1-18(28)20-7-4-6-19(12-20)15-26-10-5-8-23(17-26)27-11-9-21-13-24(29-2)25(30-3)14-22(21)16-27/h4,6-7,12-14,23H,5,8-11,15-17H2,1-3H3
• InChIKey: WTQQWFDYLVQIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7991224
• LogD (pH = 7.4): 2.5933692
• Log P: 3.4055183
• 摩尔折射率: 121.0824 cm^3
• 极化性: 46.78595 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4