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

• ChemBase编号: 589560
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)C)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-15-6-5-7-18(12-15)14-24-10-11-25(17(3)21(24)26)22(27)23-20-9-8-19(28-4)13-16(20)2/h5-9,12-13,17H,10-11,14H2,1-4H3,(H,23,27)
• InChIKey: QYDMFWQYRIKJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4340396
• LogD (pH = 7.4): 3.4340394
• Log P: 3.4340396
• 摩尔折射率: 110.7744 cm^3
• 极化性: 41.66889 Å^3
• 极化表面积: 61.88 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: 2.86
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4