1-(cyclohexylmethyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 567711
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(c(cn2)C)O)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C21H31N3O3/c1-14-10-22-18(15(2)20(14)26)11-23-21(27)17-8-9-19(25)24(13-17)12-16-6-4-3-5-7-16/h10,16-17H,3-9,11-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: UZNBGPZFSBZRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(4-hydroxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.792424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3067856
• LogD (pH = 7.4): 2.3096418
• Log P: 2.3098543
• 摩尔折射率: 104.3022 cm^3
• 极化性: 40.313534 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5