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

• ChemBase编号: 392613
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2ccc(Cn3nccc3)cc2)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O2/c23-19(24)10-9-18-4-1-2-12-21(18)14-16-5-7-17(8-6-16)15-22-13-3-11-20-22/h3,5-8,11,13,18H,1-2,4,9-10,12,14-15H2,(H,23,24)
• InChIKey: KGYNLRYMKKFPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.26252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23070735
• LogD (pH = 7.4): 0.24923493
• Log P: 0.24971418
• 摩尔折射率: 105.4679 cm^3
• 极化性: 36.366688 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.42
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7