3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 754894
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-9-14(2)22(20-13)12-18(23)21-8-4-7-17(11-21)15-5-3-6-16(10-15)19(24)25/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: SGGGKGFIJVBJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1081424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38446194
• LogD (pH = 7.4): -1.2779696
• Log P: 1.5029727
• 摩尔折射率: 106.3676 cm^3
• 极化性: 35.962254 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: 2.97
• LOG S: -4.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4