(1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 852934
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CC1)O)C(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• InChI: InChI=1S/C19H21ClN2O2/c20-16-5-1-13(2-6-16)18(14-9-11-21-12-10-14)22-19(24)15-3-7-17(23)8-4-15/h1-2,5-6,9-12,15,17-18,23H,3-4,7-8H2,(H,22,24)/t15-,17+,18?
• InChIKey: PDTAQIYDHOJSLX-VDYVPVQGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.394653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7089722
• LogD (pH = 7.4): 2.8136904
• Log P: 2.815257
• 摩尔折射率: 93.7776 cm^3
• 极化性: 36.71124 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.94
• LOG S: -2.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4