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

• ChemBase编号: 674095
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28F2N2O3/c1-30-19-7-8-20(24(29)28-11-2-3-12-28)22(15-19)31-18-9-13-27(14-10-18)16-17-5-4-6-21(25)23(17)26/h4-8,15,18H,2-3,9-14,16H2,1H3
• InChIKey: XQRXCPFAHXFYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9614831
• LogD (pH = 7.4): 3.2730842
• Log P: 3.3983762
• 摩尔折射率: 115.8937 cm^3
• 极化性: 43.78678 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: 3.55
• LOG S: -4.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5