ethyl 3-({3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 577149
• 分子式: C19H23F3N2O4
• 平均质量: 400.3921296
• 单一同位素质量: 400.16099189
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O4/c1-2-28-16(25)9-10-23-18(27)24-11-3-4-14(12-24)17(26)13-5-7-15(8-6-13)19(20,21)22/h5-8,14H,2-4,9-12H2,1H3,(H,23,27)
• InChIKey: QHBNVAZEBKINCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonylamino}propanoate
• 别名: ethyl N-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.112274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.385998
• LogD (pH = 7.4): 2.385998
• Log P: 2.385998
• 摩尔折射率: 96.1531 cm^3
• 极化性: 36.07765 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5