N-[2-(2-oxopiperidin-1-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 616653
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: s1c(C(=O)NCCN2C(=O)CCCC2)ccc1C1NCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H23N3O2S/c20-15-5-1-2-10-19(15)11-9-18-16(21)14-7-6-13(22-14)12-4-3-8-17-12/h6-7,12,17H,1-5,8-11H2,(H,18,21)
• InChIKey: HVZVNANDSYALNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopiperidin-1-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxopiperidin-1-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1-piperidinyl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.937348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1302948
• LogD (pH = 7.4): -0.9918974
• Log P: 1.0339068
• 摩尔折射率: 86.9529 cm^3
• 极化性: 33.39356 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5