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

• ChemBase编号: 352485
• 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(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H38N4O/c1-36-19-18-35(23-26-10-7-15-32-22-26)31(20-25-8-3-2-4-9-25)27-13-16-34(17-14-27)24-29-21-28-11-5-6-12-30(28)33-29/h2-12,15,21-22,27,31,33H,13-14,16-20,23-24H2,1H3
• InChIKey: BDPXXCLUPYBJGZ-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-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.660734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5075455
• LogD (pH = 7.4): 1.3904091
• Log P: 4.9535394
• 摩尔折射率: 148.3708 cm^3
• 极化性: 58.972534 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.16
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 10