ethyl 3-[(2-fluorophenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 603712
• 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)CN1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C23H32FN3O2/c1-4-12-27-18(3)20(15-25-27)16-26-13-8-11-23(17-26,22(28)29-5-2)14-19-9-6-7-10-21(19)24/h6-7,9-10,15H,4-5,8,11-14,16-17H2,1-3H3
• InChIKey: MOEABHZUVNVTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7949799
• LogD (pH = 7.4): 3.5691583
• Log P: 4.4302034
• 摩尔折射率: 125.0854 cm^3
• 极化性: 43.566177 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: 4.97
• LOG S: -4.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5