3-propyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 405076
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)O)(CN(Cc2ccc(Cn3nccc3)cc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccc(cc1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-2-9-20(19(24)25)10-3-12-22(16-20)14-17-5-7-18(8-6-17)15-23-13-4-11-21-23/h4-8,11,13H,2-3,9-10,12,14-16H2,1H3,(H,24,25)
• InChIKey: RGVJXGZNIPZTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-propyl-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 3.01
• LOG S: -6.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 110.0476 cm^3
• 极化性: 38.208584 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
• Acid pKa: 3.6992369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0051916
• LogD (pH = 7.4): 1.0096415
• Log P: 1.010236