1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide

• ChemBase编号: 744798
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCCCC1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)C1(CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c19-14-6-4-13(5-7-14)18(9-2-1-3-10-18)17(23)21-15-8-11-20-12-16(15)22/h4-7,15-16,20,22H,1-3,8-12H2,(H,21,23)/t15-,16-/m1/s1
• InChIKey: MQZADOVWTYLZHI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.569075
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6030361
• LogD (pH = 7.4): 0.56641984
• Log P: 2.5542164
• 摩尔折射率: 91.2191 cm^3
• 极化性: 36.18732 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3