6-oxo-N-[2-(pyridin-3-yloxy)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 433111
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCOc1cccnc1
• InChI: InChI=1S/C21H22F3N3O3/c22-21(23,24)17-4-1-3-15(11-17)13-27-14-16(6-7-19(27)28)20(29)26-9-10-30-18-5-2-8-25-12-18/h1-5,8,11-12,16H,6-7,9-10,13-14H2,(H,26,29)
• InChIKey: OCMSMTMZROLBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(pyridin-3-yloxy)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(pyridin-3-yloxy)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(3-pyridinyloxy)ethyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.81249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8434371
• LogD (pH = 7.4): 1.9117559
• Log P: 1.9127196
• 摩尔折射率: 103.542 cm^3
• 极化性: 39.0834 Å^3
• 极化表面积: 71.53 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: 2.63
• LOG S: -4.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7