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

• ChemBase编号: 474570
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccccc1C
• InChI: InChI=1S/C26H32N2O2/c1-17-8-5-6-9-21(17)14-26(16-29)12-7-13-28(15-26)25(30)24-20(4)22-18(2)10-11-19(3)23(22)27-24/h5-6,8-11,27,29H,7,12-16H2,1-4H3
• InChIKey: SRUBOHZQYNSGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144226
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.234628
• LogD (pH = 7.4): 5.234628
• Log P: 5.234628
• 摩尔折射率: 123.541 cm^3
• 极化性: 47.841602 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.61
• LOG S: -6.05
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4