1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methyl-1H-indol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 446580
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1cc2cc([nH]c2cc1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)cc([nH]2)C)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-10-17-11-16(6-7-18(17)23-15)12-22-13-21(26)8-5-9-24(19(21)25)14-20(2,3)4/h6-7,10-11,22-23,26H,5,8-9,12-14H2,1-4H3
• InChIKey: UTZPLDUGIIWVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methyl-1H-indol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methyl-1H-indol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methyl-1H-indol-5-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45238
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3681192
• LogD (pH = 7.4): 1.2161617
• Log P: 2.5742245
• 摩尔折射率: 104.928 cm^3
• 极化性: 42.032574 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: 3.68
• LOG S: -4.21
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6