(1s,4s)-4-hydroxy-N-[1-(pyridin-3-yl)pentyl]cyclohexane-1-carboxamide

• ChemBase编号: 585513
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(NC(c1cnccc1)CCCC)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C17H26N2O2/c1-2-3-6-16(14-5-4-11-18-12-14)19-17(21)13-7-9-15(20)10-8-13/h4-5,11-13,15-16,20H,2-3,6-10H2,1H3,(H,19,21)/t13-,15+,16?
• InChIKey: XQTPDKVORUEGKD-WRVQZRLESA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[1-(pyridin-3-yl)pentyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[1-(pyridin-3-yl)pentyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-(1-pyridin-3-ylpentyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.425828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1863916
• LogD (pH = 7.4): 2.2542505
• Log P: 2.2552068
• 摩尔折射率: 82.8348 cm^3
• 极化性: 32.621517 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.33
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6