5-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]pyridine-2-carboxamide

• ChemBase编号: 589575
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)OC)c1ncc(cc1)O
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(cn1)O
• InChI: InChI=1S/C13H18N2O3/c1-18-11-5-2-9(3-6-11)15-13(17)12-7-4-10(16)8-14-12/h4,7-9,11,16H,2-3,5-6H2,1H3,(H,15,17)/t9-,11-
• InChIKey: KFSNXXWKKNRYMN-HOMQSWHASA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(1r,4r)-4-methoxycyclohexyl]pyridine-2-carboxamide
• 别名: 5-hydroxy-N-(trans-4-methoxycyclohexyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8371596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96588415
• LogD (pH = 7.4): 0.8357044
• Log P: 0.96785325
• 摩尔折射率: 66.92 cm^3
• 极化性: 25.760519 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.93
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3