1-ethyl-3-methyl-4-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperazin-2-one

• ChemBase编号: 468081
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-4-24-11-12-25(16(3)20(24)26)21(27)18-8-5-9-19(15(18)2)23-14-17-7-6-10-22-13-17/h5-10,13,16,23H,4,11-12,14H2,1-3H3
• InChIKey: VFUVHQDHZOCWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-3-methyl-4-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperazin-2-one
• 别名: 1-ethyl-3-methyl-4-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.631542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.562421
• LogD (pH = 7.4): 1.6356407
• Log P: 1.6366786
• 摩尔折射率: 107.5942 cm^3
• 极化性: 39.969795 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5