3-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 523581
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-3-28-11-10-24-19(12-15(2)22-24)20(25)23-9-5-8-18(14-23)16-6-4-7-17(13-16)21(26)27/h4,6-7,12-13,18H,3,5,8-11,14H2,1-2H3,(H,26,27)
• InChIKey: XUDCWYFRIISNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5967247
• LogD (pH = 7.4): -1.0680794
• Log P: 2.0670278
• 摩尔折射率: 118.0591 cm^3
• 极化性: 40.144005 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.22
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7