1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 734602
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(c3ccccc3)ccc2)(CC1)C(=O)N
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)C1(CC1)C(=O)N)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-2-3-11-21-16-27(20-12-7-10-19(15-20)18-8-5-4-6-9-18)22(29)17-28(21)24(31)25(13-14-25)23(26)30/h4-10,12,15,21H,2-3,11,13-14,16-17H2,1H3,(H2,26,30)
• InChIKey: MOKAPRLZYBPMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(3-biphenylyl)-2-butyl-5-oxo-1-piperazinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2179108
• LogD (pH = 7.4): 3.2179108
• Log P: 3.2179108
• 摩尔折射率: 118.4887 cm^3
• 极化性: 47.37048 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.82
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7