1-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 609138
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H23N3O3/c1-12-4-3-5-14(10-12)11-20-8-9-21(13(2)15(20)22)17(24)18(6-7-18)16(19)23/h3-5,10,13H,6-9,11H2,1-2H3,(H2,19,23)
• InChIKey: OMABXKVCDXFBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.791126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89115095
• LogD (pH = 7.4): 0.89115095
• Log P: 0.89115095
• 摩尔折射率: 89.5778 cm^3
• 极化性: 34.537502 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: 2.05
• LOG S: -3.35
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4