3-ethyl-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 383118
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(ncc(c1)CN1CC(C(=O)O)(CCC1)CC)c1cc(ccc1)C
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnn(c1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-3-19(18(23)24)8-5-9-21(14-19)12-16-11-20-22(13-16)17-7-4-6-15(2)10-17/h4,6-7,10-11,13H,3,5,8-9,12,14H2,1-2H3,(H,23,24)
• InChIKey: YPHQQQLVJBSUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3264387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0114771
• LogD (pH = 7.4): 1.0077757
• Log P: 1.0129551
• 摩尔折射率: 95.3335 cm^3
• 极化性: 37.049053 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5