ethyl 4-[4-(1H-pyrazol-3-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 363241
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-18(24)22-11-8-15(9-12-22)20-17(23)14-5-3-13(4-6-14)16-7-10-19-21-16/h3-7,10,15H,2,8-9,11-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: CWMMHBJSOVCJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(1H-pyrazol-3-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(1H-pyrazol-3-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(1H-pyrazol-3-yl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.434473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6144723
• LogD (pH = 7.4): 1.6146195
• Log P: 1.6146214
• 摩尔折射率: 94.5792 cm^3
• 极化性: 36.822094 Å^3
• 极化表面积: 87.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 87.32 Å^2