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

• ChemBase编号: 429178
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: C(=O)(c1c(OC2CCN(CC2)CCCC(F)(F)F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CCCC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)10-5-11-24-14-8-16(9-15-24)27-18-7-2-1-6-17(18)19(26)25-12-3-4-13-25/h1-2,6-7,16H,3-5,8-15H2
• InChIKey: QBAONIYKUFXENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC传统名: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• 别名: 4-[2-(1-pyrrolidinylcarbonyl)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): 0.42930284
• LogD (pH = 7.4): 2.203421
• Log P: 3.0602312
• 摩尔折射率: 99.042 cm^3
• 极化性: 37.066334 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: 2.52
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6