3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 816344
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-27-13-3-10-20(19(25)26)9-2-12-23(14-20)18(24)16-6-4-15(5-7-16)17-8-11-21-22-17/h4-8,11H,2-3,9-10,12-14H2,1H3,(H,21,22)(H,25,26)
• InChIKey: RQCGXJLULRPNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.324096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2844969
• LogD (pH = 7.4): -0.45812294
• Log P: 2.4891155
• 摩尔折射率: 101.9922 cm^3
• 极化性: 39.810436 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7