1-[(6-methylpyridin-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 552273
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)17-7-10-23(21-17)19(18(24)25)8-11-22(12-9-19)13-16-6-4-5-15(3)20-16/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,24,25)
• InChIKey: OZOOYBFAHAPGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3874445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49593264
• LogD (pH = 7.4): -0.61634976
• Log P: -0.4980757
• 摩尔折射率: 106.8548 cm^3
• 极化性: 37.239216 Å^3
• 极化表面积: 71.25 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: 2.21
• LOG S: -4.35
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5