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

• ChemBase编号: 573538
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(ccc2)C)CC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-15-5-4-6-17(11-15)13-23-9-10-24(14-20(23)25)21(26)22-18-8-7-16(2)19(12-18)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: JTWOIVZQACDWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8652754
• LogD (pH = 7.4): 2.865275
• Log P: 2.8652754
• 摩尔折射率: 106.2805 cm^3
• 极化性: 39.829323 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: 2.93
• LOG S: -4.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4