ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 780373
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1C)CC)Cc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O2/c1-4-26-17(3)19(15-24-26)16-25-11-9-22(10-12-25,21(27)28-5-2)14-18-7-6-8-20(23)13-18/h6-8,13,15H,4-5,9-12,14,16H2,1-3H3
• InChIKey: XLNDQZZDIRJTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4367205
• LogD (pH = 7.4): 3.1760607
• Log P: 3.7517734
• 摩尔折射率: 120.7154 cm^3
• 极化性: 41.72743 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5