4-[(6-methylpyridin-3-yl)oxy]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 667802
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-13-2-3-15(10-18-13)22-17(16(20)21)5-7-19(8-6-17)11-14-4-9-23-12-14/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,21)
• InChIKey: FKURQDGJMWWGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-(3-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5438983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90125656
• LogD (pH = 7.4): -0.7954419
• Log P: -0.77483267
• 摩尔折射率: 88.2497 cm^3
• 极化性: 34.33879 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5