4-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 441809
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-14(2)21-23(15(13)3)12-19(24)22-10-4-5-18(11-22)16-6-8-17(9-7-16)20(25)26/h6-9,18H,4-5,10-12H2,1-3H3,(H,25,26)
• InChIKey: OAXLTBHNBSBSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(trimethylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1243815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9233196
• LogD (pH = 7.4): -0.7486731
• Log P: 2.0360074
• 摩尔折射率: 111.4088 cm^3
• 极化性: 37.72306 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4