{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 777434
• 分子式: C31H38N4O
• 平均质量: 482.65962
• 单一同位素质量: 482.30456186
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H38N4O/c1-36-20-19-35(24-28-12-7-8-16-32-28)31(21-25-9-3-2-4-10-25)26-14-17-34(18-15-26)23-29-22-27-11-5-6-13-30(27)33-29/h2-13,16,22,26,31,33H,14-15,17-21,23-24H2,1H3
• InChIKey: RHMOVZMHVOCSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78500247
• LogD (pH = 7.4): 2.5744295
• Log P: 5.035011
• 摩尔折射率: 147.8486 cm^3
• 极化性: 58.973415 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.13
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 10