4-(4-methyl-1H-pyrazol-1-yl)-1-{[4-(pyridin-2-yl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 481601
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc(cc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C22H24N4O2/c1-17-14-24-26(15-17)22(21(27)28)9-12-25(13-10-22)16-18-5-7-19(8-6-18)20-4-2-3-11-23-20/h2-8,11,14-15H,9-10,12-13,16H2,1H3,(H,27,28)
• InChIKey: IEEAIQAPDULUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[4-(pyridin-2-yl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{[4-(pyridin-2-yl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4-pyridin-2-ylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.446813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4274264
• LogD (pH = 7.4): 0.44942084
• Log P: 0.45350352
• 摩尔折射率: 118.798 cm^3
• 极化性: 42.747513 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5