3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 689212
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C27H35N3O2/c1-19-7-4-11-24-20(2)25(29-27(19)24)18-30-14-6-9-21(17-30)12-13-26(31)28-16-22-8-5-10-23(15-22)32-3/h4-5,7-8,10-11,15,21,29H,6,9,12-14,16-18H2,1-3H3,(H,28,31)
• InChIKey: IUYUCVCFLXPBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.7066145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5666281
• LogD (pH = 7.4): 3.193499
• Log P: 4.7280183
• 摩尔折射率: 130.9228 cm^3
• 极化性: 51.63759 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.66
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7