2,4-dimethyl-3-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperazine-1-carboxamide

• ChemBase编号: 718521
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCc2ncccc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1=O)C)C(=O)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-15-19(25)23(2)12-13-24(15)20(26)22-17-6-8-18(9-7-17)27-14-10-16-5-3-4-11-21-16/h3-9,11,15H,10,12-14H2,1-2H3,(H,22,26)
• InChIKey: ZWJFVJCYIGLRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-3-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 2,4-dimethyl-3-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}piperazine-1-carboxamide
• 别名: 2,4-dimethyl-3-oxo-N-[4-(2-pyridin-2-ylethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.931046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.320052
• LogD (pH = 7.4): 1.5049992
• Log P: 1.508009
• 摩尔折射率: 102.7123 cm^3
• 极化性: 39.02002 Å^3
• 极化表面积: 74.77 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: 0.57
• LOG S: -1.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5