4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 492062
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2sc3c(c2)CCCC3)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H21N3O3S/c22-16(15-12-13-4-1-2-5-14(13)25-15)20-10-6-18(7-11-20,17(23)24)21-9-3-8-19-21/h3,8-9,12H,1-2,4-7,10-11H2,(H,23,24)
• InChIKey: QISIDDWRFDDFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8512077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0522225
• LogD (pH = 7.4): -0.529229
• Log P: 2.7126863
• 摩尔折射率: 105.7888 cm^3
• 极化性: 35.620537 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3