ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 461646
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)CC(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O3/c1-4-30-22(29)23(14-17-6-8-18(24)9-7-17)10-5-11-27(15-23)21(28)20-13-19(25-26-20)12-16(2)3/h6-9,13,16H,4-5,10-12,14-15H2,1-3H3,(H,25,26)
• InChIKey: GPIWHBXDIVJCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.752259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.067587
• LogD (pH = 7.4): 4.0658464
• Log P: 4.067726
• 摩尔折射率: 114.0217 cm^3
• 极化性: 43.156082 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.5
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5