1-(4-chlorophenyl)-N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 833796
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CC2=CCCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H31ClN2O2/c25-21-10-8-20(9-11-21)24(12-13-24)23(29)26-16-19-7-4-14-27(17-19)22(28)15-18-5-2-1-3-6-18/h5,8-11,19H,1-4,6-7,12-17H2,(H,26,29)
• InChIKey: AWPJOLIRCXPIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.027773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.919428
• LogD (pH = 7.4): 3.919429
• Log P: 3.919429
• 摩尔折射率: 117.2314 cm^3
• 极化性: 45.324398 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6