(1s,4s)-4-hydroxy-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]cyclohexane-1-carboxamide

• ChemBase编号: 492445
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c([nH]cc1C)C(NC(=O)[C@@H]1CC[C@@H](CC1)O)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C14H23N3O2/c1-3-12(13-15-8-9(2)16-13)17-14(19)10-4-6-11(18)7-5-10/h8,10-12,18H,3-7H2,1-2H3,(H,15,16)(H,17,19)/t10-,11+,12?
• InChIKey: PFYCKIDCRGTSDB-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.18166
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.24158192
• LogD (pH = 7.4): 0.8055964
• Log P: 0.82199776
• 摩尔折射率: 72.7381 cm^3
• 极化性: 28.433743 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.62
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4