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

• ChemBase编号: 485056
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: s1c(C(=O)Nc2c(N3CCCC3)cccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccccc1N1CCCC1
• InChI: InChI=1S/C19H23N3OS/c23-19(18-10-9-17(24-18)15-7-5-11-20-15)21-14-6-1-2-8-16(14)22-12-3-4-13-22/h1-2,6,8-10,15,20H,3-5,7,11-13H2,(H,21,23)
• InChIKey: PNEWWBDQOIKFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.163906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4870878
• LogD (pH = 7.4): 1.6810561
• Log P: 3.648206
• 摩尔折射率: 100.6943 cm^3
• 极化性: 37.54517 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.32
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4