1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 364881
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• 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/C18H19N3O3S/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/h1-5,8-9,15H,6-7,10-12H2,(H,23,24)
• InChIKey: KGPIPRBZYZXABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5019777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4028302
• LogD (pH = 7.4): -1.7758175
• Log P: 1.4462876
• 摩尔折射率: 106.2684 cm^3
• 极化性: 36.640343 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: 2.03
• LOG S: -3.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3