N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 335287
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(NCC2)CC)c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccccc1N(C(=O)c1cccs1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-14-13-22(11-10-20-14)18(23)15-7-4-5-8-16(15)21(2)19(24)17-9-6-12-25-17/h4-9,12,14,20H,3,10-11,13H2,1-2H3
• InChIKey: QFIHCBSVVBWVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-ethylpiperazine-1-carbonyl)phenyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-[(3-ethylpiperazin-1-yl)carbonyl]phenyl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.083319575
• LogD (pH = 7.4): 1.8173299
• Log P: 2.5432396
• 摩尔折射率: 100.1673 cm^3
• 极化性: 38.133144 Å^3
• 极化表面积: 52.65 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: 0.44
• LOG S: -2.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4