1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 353317
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(=O)C(O)(CNCCc2ncccc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccccn1)CCC1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-20-21(26,17-22-14-10-19-9-4-5-13-23-19)12-6-15-24(20)16-11-18-7-2-1-3-8-18/h4-5,9,13,18,22,26H,1-3,6-8,10-12,14-17H2
• InChIKey: KWYIAKHDPJPIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(2-pyridin-2-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7615317
• LogD (pH = 7.4): 0.7914919
• Log P: 2.2353075
• 摩尔折射率: 102.9928 cm^3
• 极化性: 40.71404 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.43
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8