2-{5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 766243
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12-9-14(3-4-17(12)26-2)19(25)22-7-5-13(6-8-22)16-10-15(20-21-16)11-18(23)24/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: VYMDKWBHJAMMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(4-methoxy-3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6118527
• LogD (pH = 7.4): -1.0582091
• Log P: 2.0680075
• 摩尔折射率: 97.7973 cm^3
• 极化性: 36.559998 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.35
• LOG S: -2.96
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5