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

• ChemBase编号: 322626
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-2-26-19(25)17-15(10-21-22-17)12-23-8-4-6-14(11-23)18(24)13-5-3-7-16(20)9-13/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3,(H,21,22)
• InChIKey: FNTCHLXCTPNTCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9655905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2536838
• LogD (pH = 7.4): 3.2919457
• Log P: 3.3522637
• 摩尔折射率: 101.5398 cm^3
• 极化性: 38.639122 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: 3.93
• LOG S: -3.66
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5