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

• ChemBase编号: 396257
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C20H23N3O3/c24-18(17-7-6-15-4-1-2-5-16(15)14-17)22-12-8-20(9-13-22,19(25)26)23-11-3-10-21-23/h1-5,10-11,17H,6-9,12-14H2,(H,25,26)
• InChIKey: LRKBYAJJGDPBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7579193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4797253
• LogD (pH = 7.4): -1.0530539
• Log P: 2.1281633
• 摩尔折射率: 107.9445 cm^3
• 极化性: 37.260605 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: 2.7
• LOG S: -4.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3