3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 783893
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-9-16(20-19-12)17(22)21-7-5-13(6-8-21)10-14-3-2-4-15(11-14)18(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: NKEPPJVWYAXMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-({1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.073909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5570738
• LogD (pH = 7.4): -1.1192342
• Log P: 1.9154528
• 摩尔折射率: 91.729 cm^3
• 极化性: 33.926502 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4