4-(2-benzyl-3-oxopiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 829378
• 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)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-22(2)20(27)23-11-8-16(9-12-23)19(26)24-13-10-21-18(25)17(24)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,25)
• InChIKey: CBCOMTSTPCJVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[(2-benzyl-3-oxopiperazin-1-yl)carbonyl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19267255
• LogD (pH = 7.4): 0.19267291
• Log P: 0.192673
• 摩尔折射率: 102.6743 cm^3
• 极化性: 39.434887 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.45
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3