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

• ChemBase编号: 629296
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c1-22(15-18-10-5-6-12-21-18)16-20(25)11-7-13-23(19(20)24)14-17-8-3-2-4-9-17/h5-6,10,12,17,25H,2-4,7-9,11,13-16H2,1H3
• InChIKey: GQXVADWHMUHBFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.090473786
• LogD (pH = 7.4): 1.6978962
• Log P: 2.0147278
• 摩尔折射率: 98.9101 cm^3
• 极化性: 38.946373 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.02
• LOG S: -2.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6