N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 336048
• 分子式: C21H20FN3OS
• 平均质量: 381.4664032
• 单一同位素质量: 381.1311115
• SMILES: s1c(C2N(Cc3cnccc3)CCC2)ccc1C(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cccnc1)Nc1ccccc1F
• InChI: InChI=1S/C21H20FN3OS/c22-16-6-1-2-7-17(16)24-21(26)20-10-9-19(27-20)18-8-4-12-25(18)14-15-5-3-11-23-13-15/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,24,26)
• InChIKey: JGFPROYHWGDWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2-fluorophenyl)-5-[1-(3-pyridinylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.693946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1857157
• LogD (pH = 7.4): 3.8186157
• Log P: 4.1669154
• 摩尔折射率: 106.6915 cm^3
• 极化性: 39.963665 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5