5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 585139
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1sc(cc1)C(=O)O
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C14H15N3O3S/c18-9-2-1-7-17(8-9)12-5-6-15-13(16-12)10-3-4-11(21-10)14(19)20/h3-6,9,18H,1-2,7-8H2,(H,19,20)
• InChIKey: AJKGFXHTRKDPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9618175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20076722
• LogD (pH = 7.4): -1.1002326
• Log P: 1.0849739
• 摩尔折射率: 90.3092 cm^3
• 极化性: 30.13617 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.19
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3