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

• ChemBase编号: 788986
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-4-6-17(7-5-16)14-24-12-13-25(15-19(24)26)20(27)18-8-10-23(11-9-18)21(28)22(2)3/h4-7,18H,8-15H2,1-3H3
• InChIKey: DROUYLJBUDOSCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416576
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42915264
• LogD (pH = 7.4): 0.42915294
• Log P: 0.42915297
• 摩尔折射率: 108.1119 cm^3
• 极化性: 41.193954 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 1.34
• LOG S: -3.16
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3