1-(2-cyclohexylethyl)-3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 832810
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(O)(CNCc2cc(nc(c2)C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1cc(CNCC2(O)CCCN(C2=O)CCC2CCCCC2)cc(n1)C
• InChI: InChI=1S/C22H35N3O2/c1-17-13-20(14-18(2)24-17)15-23-16-22(27)10-6-11-25(21(22)26)12-9-19-7-4-3-5-8-19/h13-14,19,23,27H,3-12,15-16H2,1-2H3
• InChIKey: HCFFDPPKHDBFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-({[(2,6-dimethylpyridin-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65754426
• LogD (pH = 7.4): 1.0448484
• Log P: 2.1795633
• 摩尔折射率: 107.9986 cm^3
• 极化性: 42.476093 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.34
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7