{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 433351
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H32N4O/c1-32(21-23-8-5-14-30-20-23)28(18-22-6-3-2-4-7-22)24-12-16-33(17-13-24)29(34)26-9-10-27-25(19-26)11-15-31-27/h2-11,14-15,19-20,24,28,31H,12-13,16-18,21H2,1H3
• InChIKey: DFKLWURAPXSDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0476434
• LogD (pH = 7.4): 2.3229501
• Log P: 4.437109
• 摩尔折射率: 137.7789 cm^3
• 极化性: 54.020256 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7