N-cyclohexyl-3-{4-[(phenylcarbamoyl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 821717
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(Nc1ccccc1)CN1CCN(CCC(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCN(CC1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c26-20(22-18-7-3-1-4-8-18)11-12-24-13-15-25(16-14-24)17-21(27)23-19-9-5-2-6-10-19/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2,(H,22,26)(H,23,27)
• InChIKey: MVAGAXMFDQNHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{4-[(phenylcarbamoyl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: N-cyclohexyl-3-{4-[(phenylcarbamoyl)methyl]piperazin-1-yl}propanamide
• 别名: 3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-cyclohexylpropanamide

理论计算性质

JChem

• Acid pKa: 13.498885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33329695
• LogD (pH = 7.4): 1.3813738
• Log P: 1.8805742
• 摩尔折射率: 108.9172 cm^3
• 极化性: 41.95273 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7