N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

• ChemBase编号: 777649
• 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)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCC(F)(F)F)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H24F3N3O2/c22-21(23,24)12-6-14-27-13-5-4-9-18(27)20(28)26-16-10-11-19(25-15-16)29-17-7-2-1-3-8-17/h1-3,7-8,10-11,15,18H,4-6,9,12-14H2,(H,26,28)
• InChIKey: YGFTXZRVWXHIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(4,4,4-trifluorobutyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.36184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1966126
• LogD (pH = 7.4): 4.4496202
• Log P: 4.55591
• 摩尔折射率: 105.2916 cm^3
• 极化性: 39.36825 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: 4.83
• LOG S: -5.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7