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

• ChemBase编号: 722644
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c2c(c1C)cccc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H37N3O2/c1-21-24-9-5-6-10-25(24)28-26(21)20-30(16-17-31-2)18-22-12-14-29(15-13-22)19-23-8-4-7-11-27(23)32-3/h4-11,22,28H,12-20H2,1-3H3
• InChIKey: LPYWMDHZRZQODR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.76665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8784348
• LogD (pH = 7.4): 1.2176085
• Log P: 4.45406
• 摩尔折射率: 132.9943 cm^3
• 极化性: 52.74985 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: 4.91
• LOG S: -3.62
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 8