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

• ChemBase编号: 373246
• 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)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O2/c1-16-17(2)26-22-20(16)8-4-9-21(22)23(29)27-11-5-10-24(14-27,15-28)13-18-6-3-7-19(25)12-18/h3-4,6-9,12,26,28H,5,10-11,13-15H2,1-2H3
• InChIKey: NYDOBLMAQUNCSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020445
• 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: 46.133423 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: -6.97
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4