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

• ChemBase编号: 436491
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-9-16(20-19-12)17(22)21-8-2-3-14(11-21)10-13-4-6-15(7-5-13)18(23)24/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,20)(H,23,24)
• InChIKey: RWVLYKCZAWEILM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.072403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63357407
• LogD (pH = 7.4): -1.042211
• Log P: 1.9933025
• 摩尔折射率: 91.652 cm^3
• 极化性: 33.999996 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: 1.45
• LOG S: -2.83
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4