ethyl 4-(oxan-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-4-carboxylate

• ChemBase编号: 563040
• 分子式: C22H29F3N2O4
• 平均质量: 442.4718696
• 单一同位素质量: 442.20794208
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-16-7-5-6-14-31-16)10-12-27(13-11-21)20(29)26-18-9-4-3-8-17(18)22(23,24)25/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,26,29)
• InChIKey: AQCQPXBUOGZSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]carbamoyl}piperidine-4-carboxylate
• 别名: ethyl 4-(tetrahydro-2H-pyran-2-ylmethyl)-1-({[2-(trifluoromethyl)phenyl]amino}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 极化性: 41.432587 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.15393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.895588
• LogD (pH = 7.4): 3.8955808
• Log P: 3.895588
• 摩尔折射率: 110.8585 cm^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.32