4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 671673
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)15-14(9-17-18-15)11-19-8-4-7-13(10-19)12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)
• InChIKey: HCVTYJQAZBXUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7825508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11998186
• LogD (pH = 7.4): -0.1281568
• Log P: -0.11975721
• 摩尔折射率: 81.8809 cm^3
• 极化性: 30.836061 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.84
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4