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

• ChemBase编号: 673049
• 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(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N3O2/c1-22(14-18-9-5-11-21-13-18)16-20(25)10-6-12-23(19(20)24)15-17-7-3-2-4-8-17/h5,9,11,13,17,25H,2-4,6-8,10,12,14-16H2,1H3
• InChIKey: JYUASJHANBVHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75988054
• LogD (pH = 7.4): 1.0135678
• Log P: 1.9332559
• 摩尔折射率: 99.4323 cm^3
• 极化性: 38.945534 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: -2.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6