1-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 426875
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C1(C(=O)N2CC(=O)N(CC2CCCC)c2ccc(cc2)Cl)(CC1)C(=O)N
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)C1(CC1)C(=O)N)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-2-3-4-15-11-22(14-7-5-13(20)6-8-14)16(24)12-23(15)18(26)19(9-10-19)17(21)25/h5-8,15H,2-4,9-12H2,1H3,(H2,21,25)
• InChIKey: GTEUOKPAOYTTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-butyl-4-(4-chlorophenyl)-5-oxo-1-piperazinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.170743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.17473
• LogD (pH = 7.4): 2.17473
• Log P: 2.17473
• 摩尔折射率: 98.1573 cm^3
• 极化性: 38.33855 Å^3

Provided by Chembridge

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.73