1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 448471
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccc2c1cc[nH]2)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2,3)14-23-11-5-9-20(25,18(23)24)13-21-12-15-6-4-7-17-16(15)8-10-22-17/h4,6-8,10,21-22,25H,5,9,11-14H2,1-3H3
• InChIKey: UMQAWTREGYKHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(1H-indol-4-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45329
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6596867
• LogD (pH = 7.4): 0.8173968
• Log P: 2.374663
• 摩尔折射率: 99.7783 cm^3
• 极化性: 40.269527 Å^3
• 极化表面积: 68.36 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: 3
• Log P: 3.35
• LOG S: -3.39
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6