1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 604686
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: C1(C(=O)NCC2(CCNCCC2)O)(c2ccc(cc2)Cl)CCCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCCC1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H29ClN2O2/c21-17-7-5-16(6-8-17)20(10-2-1-3-11-20)18(24)23-15-19(25)9-4-13-22-14-12-19/h5-8,22,25H,1-4,9-15H2,(H,23,24)
• InChIKey: YFTBOIJPXVESSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]cyclohexane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.271557
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2114043
• LogD (pH = 7.4): 0.63756037
• Log P: 2.9955404
• 摩尔折射率: 100.9485 cm^3
• 极化性: 39.86624 Å^3
• 极化表面积: 61.36 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: 2.87
• LOG S: -4.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4