4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 440262
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-15(13-21-14)17(25)23-11-8-20(9-12-23,18(26)27)24-10-7-16(22-24)19(2,3)4/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,26,27)
• InChIKey: CZQOHCLAZLNFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(6-methylpyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.539899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14440265
• LogD (pH = 7.4): -1.2804711
• Log P: 1.0368116
• 摩尔折射率: 112.2071 cm^3
• 极化性: 38.578907 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4