2-butyl-4-methyl-3-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 402252
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)Nc2cc(c3ncsc3)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H24N4O2S/c1-3-4-8-17-18(24)22(2)9-10-23(17)19(25)21-15-7-5-6-14(11-15)16-12-26-13-20-16/h5-7,11-13,17H,3-4,8-10H2,1-2H3,(H,21,25)
• InChIKey: KGZYXSCYMAAYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-3-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-3-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-3-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.943856
• LogD (pH = 7.4): 2.9439216
• Log P: 2.943923
• 摩尔折射率: 103.3148 cm^3
• 极化性: 40.275772 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: 2.85
• LOG S: -4.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5