N-[4-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

• ChemBase编号: 514519
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: C(=O)(C1N(CCCC(F)(F)F)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCC(F)(F)F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H24F3N3O2/c22-21(23,24)11-4-14-27-13-2-1-6-19(27)20(28)26-16-7-9-17(10-8-16)29-18-5-3-12-25-15-18/h3,5,7-10,12,15,19H,1-2,4,6,11,13-14H2,(H,26,28)
• InChIKey: RVZQVHYGJPSLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• 别名: N-[4-(3-pyridinyloxy)phenyl]-1-(4,4,4-trifluorobutyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.691253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3589778
• LogD (pH = 7.4): 3.8010838
• Log P: 3.9614525
• 摩尔折射率: 104.9781 cm^3
• 极化性: 39.363987 Å^3
• 极化表面积: 54.46 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: 4.0
• LOG S: -4.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7