N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 331093
• 分子式: C13H16N2OS
• 平均质量: 248.34394
• 单一同位素质量: 248.09833414
• SMILES: s1c(C(=O)NC2CC2)ccc1C1=CCNCC1
• Canonical SMILES: O=C(c1ccc(s1)C1=CCNCC1)NC1CC1
• InChI: InChI=1S/C13H16N2OS/c16-13(15-10-1-2-10)12-4-3-11(17-12)9-5-7-14-8-6-9/h3-5,10,14H,1-2,6-8H2,(H,15,16)
• InChIKey: ORYAEWFGLDMLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.286454
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6116836
• LogD (pH = 7.4): -0.47354683
• Log P: 1.5525737
• 摩尔折射率: 70.0353 cm^3
• 极化性: 26.46671 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.25
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3