2-(4-{[(1H-indol-4-ylmethyl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 865293
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c12c(CN(CC3CCN(CC3)CCO)C)cccc1[nH]cc2
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C18H27N3O/c1-20(13-15-6-9-21(10-7-15)11-12-22)14-16-3-2-4-18-17(16)5-8-19-18/h2-5,8,15,19,22H,6-7,9-14H2,1H3
• InChIKey: VKOYQVYVKOKUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1H-indol-4-ylmethyl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1H-indol-4-ylmethyl)(methyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[(1H-indol-4-ylmethyl)(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.521807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.8724203
• LogD (pH = 7.4): -2.5178852
• Log P: 1.8107095
• 摩尔折射率: 92.2486 cm^3
• 极化性: 36.948868 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.52
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6