3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 825610
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)NC[C@@H]2CC[C@@H](C(=O)NC)CC2)ncccc1O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C15H21N3O3/c1-16-14(20)11-6-4-10(5-7-11)9-18-15(21)13-12(19)3-2-8-17-13/h2-3,8,10-11,19H,4-7,9H2,1H3,(H,16,20)(H,18,21)/t10-,11-
• InChIKey: NFTNCLNLMBQORS-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.54242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3120483
• LogD (pH = 7.4): 1.0871745
• Log P: 1.315936
• 摩尔折射率: 78.1889 cm^3
• 极化性: 29.96916 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.17
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4