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

• ChemBase编号: 733230
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(nccc1)Cc1c(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)19-10-8-18(9-11-19)20-7-3-13-25(15-20)16-21-5-1-2-6-22(21)17-26-14-4-12-24-26/h1-2,4-6,8-12,14,20H,3,7,13,15-17H2,(H,27,28)
• InChIKey: FHICRTTUHGCKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9201818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3341993
• LogD (pH = 7.4): 1.3416077
• Log P: 1.3425478
• 摩尔折射率: 122.0815 cm^3
• 极化性: 42.17494 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: 3.66
• LOG S: -5.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6