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

• ChemBase编号: 761069
• 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(CC2C)c2cc(c3ccccc3)ccc2)(CC1)C(=O)N
• Canonical SMILES: O=C1CN(C(CN1c1cccc(c1)c1ccccc1)C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H23N3O3/c1-15-13-25(18-9-5-8-17(12-18)16-6-3-2-4-7-16)19(26)14-24(15)21(28)22(10-11-22)20(23)27/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,27)
• InChIKey: ZSKKDYBGPFPNRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169622
• 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: 41.8408 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

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