4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 660556
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-3-10-23-14-19(15(2)21-23)13-22-11-4-5-18(12-22)16-6-8-17(9-7-16)20(24)25/h3,6-9,14,18H,1,4-5,10-13H2,2H3,(H,24,25)
• InChIKey: NEJHDYVDECEXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.916251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47428623
• LogD (pH = 7.4): 0.4769313
• Log P: 0.48071674
• 摩尔折射率: 111.2231 cm^3
• 极化性: 37.861053 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6