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

• ChemBase编号: 325915
• 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)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-18-5-3-4-14-31-18)10-12-27(13-11-21)20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,18H,2-5,10-15H2,1H3,(H,26,29)
• InChIKey: XHUBUMMMEBRNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.62
• 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: 3.9

JChem

• 摩尔折射率: 110.8585 cm^3
• 极化性: 41.431656 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: 13.379261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.895588
• LogD (pH = 7.4): 3.8955874
• Log P: 3.895588