2-[(4,4-difluoropiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 348359
• 分子式: C13H16F2N2O4S2
• 平均质量: 366.4039464
• 单一同位素质量: 366.05195544
• SMILES: c1(S(=O)(=O)N2CCC(CC2)(F)F)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H16F2N2O4S2/c14-13(15)2-5-17(6-3-13)23(20,21)12-10(11(18)19)8-1-4-16-7-9(8)22-12/h16H,1-7H2,(H,18,19)
• InChIKey: BZVRLUCBTASUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4-difluoropiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4,4-difluoropiperidin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4,4-difluoropiperidin-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0398717
• LogD (pH = 7.4): -1.12846
• Log P: -1.0406812
• 摩尔折射率: 79.4755 cm^3
• 极化性: 31.16876 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.22
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2