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

• ChemBase编号: 620329
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-10-24-15(2)19(13-22-24)20(25)23-11-4-5-17(14-23)12-16-6-8-18(9-7-16)21(26)27/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,26,27)
• InChIKey: BFWVHNNNQRMKDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.430542 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.0691595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7848989
• LogD (pH = 7.4): 0.1104891
• Log P: 3.2292845
• 摩尔折射率: 116.8213 cm^3

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.44