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

• ChemBase编号: 378375
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)N2CC(=O)N(c3c(c4ccccc4)cccc3)CC2C)(CC1)C(=O)N
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H23N3O3/c1-15-13-25(18-10-6-5-9-17(18)16-7-3-2-4-8-16)19(26)14-24(15)21(28)22(11-12-22)20(23)27/h2-10,15H,11-14H2,1H3,(H2,23,27)
• InChIKey: GXUCHQVFSBTXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.1731825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.806251
• LogD (pH = 7.4): 1.806251
• Log P: 1.806251
• 摩尔折射率: 104.7627 cm^3
• 极化性: 41.843357 Å^3
• 极化表面积: 83.71 Å^2