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

• ChemBase编号: 734423
• 分子式: C21H29F3N2O3
• 平均质量: 414.4617696
• 单一同位素质量: 414.21302746
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29F3N2O3/c1-28-17-5-6-18(20(27)26-11-2-3-12-26)19(15-17)29-16-7-13-25(14-8-16)10-4-9-21(22,23)24/h5-6,15-16H,2-4,7-14H2,1H3
• InChIKey: PNFHOIIBZXDKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29514736
• LogD (pH = 7.4): 2.0689542
• Log P: 2.9025598
• 摩尔折射率: 105.5052 cm^3
• 极化性: 39.620846 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.37
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6