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

• ChemBase编号: 386517
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1c(c(OC)ccc1)C)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12-15(4-3-5-17(12)26-2)19(25)22-8-6-13(7-9-22)16-10-14(20-21-16)11-18(23)24/h3-5,10,13H,6-9,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: WBQHJGKZEMPAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0596237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61185277
• LogD (pH = 7.4): -1.0582091
• Log P: 2.0680075
• 摩尔折射率: 97.7973 cm^3
• 极化性: 36.561398 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: 1.39
• LOG S: -2.99
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5