1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 772642
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-14-12-21-23(13-14)20(19(25)26)7-9-22(10-8-20)18(24)17-6-5-15-3-2-4-16(15)11-17/h5-6,11-13H,2-4,7-10H2,1H3,(H,25,26)
• InChIKey: UGFTUUCYLIEYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6108057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83905345
• LogD (pH = 7.4): -0.607419
• Log P: 2.6075778
• 摩尔折射率: 109.401 cm^3
• 极化性: 36.8217 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: 2.17
• LOG S: -3.63
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3