4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 837068
• 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)(C(=O)O)CCN(CC1)Cc1cnccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccnc1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-18(2,3)16-6-10-23(21-16)19(17(24)25)7-11-22(12-8-19)14-15-5-4-9-20-13-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: MNBNYLXPCFVHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4958794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16003715
• LogD (pH = 7.4): -0.18947701
• Log P: -0.15847056
• 摩尔折射率: 107.2865 cm^3
• 极化性: 37.31381 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: 2.1
• LOG S: -4.26
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5