N,N-dimethyl-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 674769
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-15-4-6-17(7-5-15)24-13-12-23(14-18(24)25)19(26)16-8-10-22(11-9-16)20(27)21(2)3/h4-7,16H,8-14H2,1-3H3
• InChIKey: XBQWHSDZSGUESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36263797
• LogD (pH = 7.4): 0.36263826
• Log P: 0.3626383
• 摩尔折射率: 103.2769 cm^3
• 极化性: 39.34751 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2