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

• ChemBase编号: 696915
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C2=CCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H27ClN2O2/c23-19-9-7-18(8-10-19)22(11-12-22)21(27)24-14-16-4-3-13-25(15-16)20(26)17-5-1-2-6-17/h5,7-10,16H,1-4,6,11-15H2,(H,24,27)
• InChIKey: GOMUVEJDFSBRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.542224
• LogD (pH = 7.4): 3.542226
• Log P: 3.542226
• 摩尔折射率: 108.0812 cm^3
• 极化性: 41.644474 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: 3.31
• LOG S: -6.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5