ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 674406
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H29F2N3O2/c1-4-27-14-18(16(3)25-27)13-26-10-6-9-22(15-26,21(28)29-5-2)12-17-7-8-19(23)11-20(17)24/h7-8,11,14H,4-6,9-10,12-13,15H2,1-3H3
• InChIKey: KFAFOGSDCSNULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-ethyl-3-methyl-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): 1.4752171
• LogD (pH = 7.4): 3.2435575
• Log P: 3.9821918
• 摩尔折射率: 120.2196 cm^3
• 极化性: 41.42527 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: 4.58
• LOG S: -4.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5