{3-[(3-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 618280
• 分子式: C24H27ClN2O2
• 平均质量: 410.93638
• 单一同位素质量: 410.17610579
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CC(Cc3cc(Cl)ccc3)(CO)CCC1)c2)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O2/c1-16-17(2)26-22-8-7-19(12-21(16)22)23(29)27-10-4-9-24(14-27,15-28)13-18-5-3-6-20(25)11-18/h3,5-8,11-12,26,28H,4,9-10,13-15H2,1-2H3
• InChIKey: CBQSNPTXXZMZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.055907
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5779686
• LogD (pH = 7.4): 4.577969
• Log P: 4.577969
• 摩尔折射率: 118.4944 cm^3
• 极化性: 46.129215 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: -6.21
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4