methyl 4-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 382615
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-25-19(24)18-16(11-20-21-18)13-22-9-5-8-15(12-22)17(23)10-14-6-3-2-4-7-14/h2-4,6-7,11,15H,5,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: ZMEQYJZAKZOZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(phenylacetyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5297902
• LogD (pH = 7.4): 2.7122753
• Log P: 2.8011372
• 摩尔折射率: 96.4423 cm^3
• 极化性: 36.76716 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.96
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7