(1s,4s)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 690174
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H20ClN3O2/c17-11-3-6-13-14(9-11)20-15(19-13)7-8-18-16(22)10-1-4-12(21)5-2-10/h3,6,9-10,12,21H,1-2,4-5,7-8H2,(H,18,22)(H,19,20)/t10-,12+
• InChIKey: YQGHILCRGMRRHB-KLPPZKSPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6929771
• LogD (pH = 7.4): 1.8427829
• Log P: 1.8451266
• 摩尔折射率: 84.5886 cm^3
• 极化性: 34.1868 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: 1.39
• LOG S: -2.73
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4