N-cyclopropyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 634091
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCNCC1C(=O)NC1CC1)C
• InChI: InChI=1S/C15H21N3O3S/c1-9-7-12(21-2)13(22-9)15(20)18-6-5-16-8-11(18)14(19)17-10-3-4-10/h7,10-11,16H,3-6,8H2,1-2H3,(H,17,19)
• InChIKey: AUZRDLFFVWIEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.877027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8631997
• LogD (pH = 7.4): 0.54227793
• Log P: 0.7086184
• 摩尔折射率: 83.8546 cm^3
• 极化性: 32.192886 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4