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

• ChemBase编号: 488770
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccc2c1cc[nH]2)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-22(27,11-5-13-25(21)15-17-6-2-1-3-7-17)16-23-14-18-8-4-9-20-19(18)10-12-24-20/h4,8-10,12,17,23-24,27H,1-3,5-7,11,13-16H2
• InChIKey: RPIBFGJSIBICPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4533615
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.16770744
• LogD (pH = 7.4): 1.309376
• Log P: 2.8666425
• 摩尔折射率: 107.381 cm^3
• 极化性: 43.224125 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: 3.97
• LOG S: -4.45
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6