(1H-indol-3-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 389288
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c1(c[nH]c2c1cccc2)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c2c1cccc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H35N3O2/c1-30-16-15-29(20-23-17-27-25-9-5-4-8-24(23)25)18-21-11-13-28(14-12-21)19-22-7-3-6-10-26(22)31-2/h3-10,17,21,27H,11-16,18-20H2,1-2H3
• InChIKey: WINOYBPUQWKHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-3-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (1H-indol-3-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (1H-indol-3-ylmethyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• Acid pKa: 15.973106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4092922
• LogD (pH = 7.4): 0.32027647
• Log P: 4.020638
• 摩尔折射率: 128.0756 cm^3
• 极化性: 50.983715 Å^3
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.36
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 8