2-butyl-N-(2-chloropyridin-3-yl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 841098
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: N1(C(=O)Nc2c(nccc2)Cl)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CN1CCN(C(C1=O)CCCC)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C15H21ClN4O2/c1-3-4-7-12-14(21)19(2)9-10-20(12)15(22)18-11-6-5-8-17-13(11)16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)
• InChIKey: DHTVURDLCKZZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(2-chloropyridin-3-yl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(2-chloropyridin-3-yl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(2-chloropyridin-3-yl)-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.222282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8585981
• LogD (pH = 7.4): 1.8585418
• Log P: 1.8586041
• 摩尔折射率: 87.0514 cm^3
• 极化性: 32.6586 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.89
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4