1-(5-acetylpyridin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 645395
• 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(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccc(cn1)C(=O)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(25)15-5-6-17(21-13-15)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: GRXKCEJBJKGKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylpyridin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-acetylpyridin-2-yl)-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(5-acetylpyridin-2-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6773927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0850819
• LogD (pH = 7.4): -0.35623264
• Log P: 1.5185895
• 摩尔折射率: 113.8887 cm^3
• 极化性: 38.848305 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: 2.54
• LOG S: -3.67
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5