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

• ChemBase编号: 438675
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]nc(c1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O2/c1-3-26-19(25)20(13-16-5-4-6-17(21)12-16)7-9-24(10-8-20)14-18-11-15(2)22-23-18/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: BYGRUUJYTCHOMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4203955
• LogD (pH = 7.4): 2.9104798
• Log P: 3.1230993
• 摩尔折射率: 100.0701 cm^3
• 极化性: 38.13036 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5