2-(3-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 453096
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-4-6-16(7-5-15)11-23-9-10-24(14-19(23)26)20(27)17-3-2-8-22(12-17)13-18(21)25/h4-7,17H,2-3,8-14H2,1H3,(H2,21,25)
• InChIKey: HUGZOYYAWHTBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.939258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1208587
• LogD (pH = 7.4): -0.4653542
• Log P: -0.08459983
• 摩尔折射率: 103.1234 cm^3
• 极化性: 39.739807 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.75
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5