4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase编号: 732285
• 分子式: C21H28ClF3N2O2
• 平均质量: 432.9074296
• 单一同位素质量: 432.17914049
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)CCCC(F)(F)F)Cl)N1CCCCC1
• InChI: InChI=1S/C21H28ClF3N2O2/c22-16-5-6-18(20(28)27-11-2-1-3-12-27)19(15-16)29-17-7-13-26(14-8-17)10-4-9-21(23,24)25/h5-6,15,17H,1-4,7-14H2
• InChIKey: CERZFIBWVIHAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• 别名: 4-[5-chloro-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): 1.5156544
• LogD (pH = 7.4): 3.2890851
• Log P: 4.1088443
• 摩尔折射率: 108.4478 cm^3
• 极化性: 40.838634 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: 3.83
• LOG S: -5.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6