4-[2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase编号: 607830
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(=O)(c1c(OC2CCN(CC2)CCCC(F)(F)F)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CCCC(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)11-6-12-25-15-9-17(10-16-25)28-19-8-3-2-7-18(19)20(27)26-13-4-1-5-14-26/h2-3,7-8,17H,1,4-6,9-16H2
• InChIKey: PJKDNKGTDRJQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• 别名: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87387145
• LogD (pH = 7.4): 2.6479897
• Log P: 3.5047998
• 摩尔折射率: 103.643 cm^3
• 极化性: 38.890728 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6