4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase编号: 792616
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(c(ccc2F)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1c(F)ccc(c1F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C24H27F3N2O3/c1-31-17-4-5-18(24(30)29-10-2-3-11-29)22(14-17)32-16-8-12-28(13-9-16)15-19-20(25)6-7-21(26)23(19)27/h4-7,14,16H,2-3,8-13,15H2,1H3
• InChIKey: FAABZJCJVMIYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(2,3,6-trifluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7735786
• LogD (pH = 7.4): 3.5152774
• Log P: 3.5410783
• 摩尔折射率: 116.1101 cm^3
• 极化性: 43.52374 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5