{4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 513280
• 分子式: C24H27ClN2O2
• 平均质量: 410.93638
• 单一同位素质量: 410.17610579
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN2O2/c1-16-17(2)26-22-19(16)7-5-8-20(22)23(29)27-12-10-24(15-28,11-13-27)14-18-6-3-4-9-21(18)25/h3-9,26,28H,10-15H2,1-2H3
• InChIKey: BWOPVIMITHAMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.052559
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4220614
• LogD (pH = 7.4): 4.4220614
• Log P: 4.4220614
• 摩尔折射率: 118.6484 cm^3
• 极化性: 46.056725 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.27
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4