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

• ChemBase编号: 582614
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1cnccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-18-19(24,15-21-13-17-8-4-10-20-12-17)9-5-11-22(18)14-16-6-2-1-3-7-16/h4,8,10,12,16,21,24H,1-3,5-7,9,11,13-15H2
• InChIKey: WBXNJOKOVPSDHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1378986
• LogD (pH = 7.4): 0.5763982
• Log P: 1.550208
• 摩尔折射率: 94.1376 cm^3
• 极化性: 37.10389 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6