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

• ChemBase编号: 373112
• 分子式: C21H27ClFN3O2
• 平均质量: 407.9093832
• 单一同位素质量: 407.17758302
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1F
• InChI: InChI=1S/C21H27ClFN3O2/c1-4-28-20(27)21(12-16-8-5-6-9-18(16)23)10-7-11-26(14-21)13-17-15(2)24-25(3)19(17)22/h5-6,8-9H,4,7,10-14H2,1-3H3
• InChIKey: CCTKFPDZSNJPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7625957
• LogD (pH = 7.4): 3.4192548
• Log P: 3.801737
• 摩尔折射率: 120.0605 cm^3
• 极化性: 41.824146 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5