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

• ChemBase编号: 433232
• 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)c2scc3c2CCCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scc2c1CCCC2)n1cccn1
• InChI: InChI=1S/C18H21N3O3S/c22-16(15-14-5-2-1-4-13(14)12-25-15)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: PYOLYUALHJMITJ-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-2-benzothiophene-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.948733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0154151
• LogD (pH = 7.4): -0.61081743
• Log P: 2.580247
• 摩尔折射率: 105.8507 cm^3
• 极化性: 35.616707 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