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

• ChemBase编号: 408763
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C23H32FN3O2/c1-4-11-27-18(3)20(16-25-27)17-26-12-9-23(10-13-26,22(28)29-5-2)15-19-7-6-8-21(24)14-19/h6-8,14,16H,4-5,9-13,15,17H2,1-3H3
• InChIKey: AAEUUDDQBCAIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9594299
• LogD (pH = 7.4): 3.6987305
• Log P: 4.274296
• 摩尔折射率: 125.2394 cm^3
• 极化性: 43.56627 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5