4-chloro-2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 690998
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c(ccc(c2)Cl)O)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H29ClN2O3/c1-28-22-11-16-7-9-26(14-17(16)12-23(22)29-2)20-4-3-8-25(15-20)13-18-10-19(24)5-6-21(18)27/h5-6,10-12,20,27H,3-4,7-9,13-15H2,1-2H3
• InChIKey: SODDJWMBFIJEFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7563076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0979425
• LogD (pH = 7.4): 2.7140877
• Log P: 3.0184908
• 摩尔折射率: 117.4653 cm^3
• 极化性: 45.503178 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -3.32
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3