4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 384207
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-14-11-20-22(13-14)18(17(24)25)6-9-21(10-7-18)16(23)5-4-15-3-2-8-19-12-15/h2-3,8,11-13H,4-7,9-10H2,1H3,(H,24,25)
• InChIKey: HRQZAVBVVHWOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6349874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6811016
• LogD (pH = 7.4): -2.234094
• Log P: -0.075961195
• 摩尔折射率: 103.0153 cm^3
• 极化性: 35.196476 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.31
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5