1-(4-chlorophenyl)-N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 788054
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C2=CCCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H29ClN2O2/c24-20-10-8-19(9-11-20)23(12-13-23)22(28)25-15-17-5-4-14-26(16-17)21(27)18-6-2-1-3-7-18/h6,8-11,17H,1-5,7,12-16H2,(H,25,28)
• InChIKey: JEFOKGSFRSRISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9867918
• LogD (pH = 7.4): 3.9867947
• Log P: 3.9867947
• 摩尔折射率: 112.6822 cm^3
• 极化性: 43.484173 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5