N-(2-cyclopropylphenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 450865
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)Nc2c(C3CC3)cccc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C23H27N3O2/c1-16-6-5-7-18(14-16)15-25-12-13-26(17(2)22(25)27)23(28)24-21-9-4-3-8-20(21)19-10-11-19/h3-9,14,17,19H,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: JLEGXTQWKCRUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopropylphenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopropylphenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(2-cyclopropylphenyl)-2-methyl-4-(3-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8595726
• LogD (pH = 7.4): 3.8595722
• Log P: 3.8595726
• 摩尔折射率: 111.6586 cm^3
• 极化性: 42.104122 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4