5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 847375
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: s1c(C(=O)NCC(N2CCCCC2)c2cnccc2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H21N3O3S/c22-17(15-6-7-16(25-15)18(23)24)20-12-14(13-5-4-8-19-11-13)21-9-2-1-3-10-21/h4-8,11,14H,1-3,9-10,12H2,(H,20,22)(H,23,24)
• InChIKey: IGDFAEODFACYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-{[(2-piperidin-1-yl-2-pyridin-3-ylethyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -1.69
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.37

JChem

• 摩尔折射率: 96.2503 cm^3
• 极化性: 36.60084 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.278254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52388865
• LogD (pH = 7.4): -0.8157305
• Log P: -0.52417976