3-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propanoic acid

• ChemBase编号: 848272
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(ncc(c1)CN1C(CCC(=O)O)CCCC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-6-2-3-8-18(15)22-14-16(12-20-22)13-21-11-5-4-7-17(21)9-10-19(23)24/h2-3,6,8,12,14,17H,4-5,7,9-11,13H2,1H3,(H,23,24)
• InChIKey: BDZDSUDSNQXHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9216704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68985945
• LogD (pH = 7.4): 0.69137996
• Log P: 0.6960333
• 摩尔折射率: 95.3548 cm^3
• 极化性: 37.048824 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: 2.86
• LOG S: -6.1
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6