3-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 339681
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-4-18-17(13-21-22-18)19(24)23-9-7-14(8-10-23)11-15-5-3-6-16(12-15)20(25)26/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: LCQHTIKYVWDBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-({1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.073503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7822099
• LogD (pH = 7.4): 0.10734049
• Log P: 3.2252376
• 摩尔折射率: 101.0794 cm^3
• 极化性: 37.5966 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.48
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6