1-[(4-chloro-3-fluorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 820242
• 分子式: C23H26ClFN2O2
• 平均质量: 416.9161432
• 单一同位素质量: 416.16668398
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(c(cc3)Cl)F)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc(c(c1)F)Cl)N1CCCC1
• InChI: InChI=1S/C23H26ClFN2O2/c24-21-8-3-17(15-22(21)25)16-26-13-9-20(10-14-26)29-19-6-4-18(5-7-19)23(28)27-11-1-2-12-27/h3-8,15,20H,1-2,9-14,16H2
• InChIKey: DYMIYQOMFRQSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-chloro-3-fluorobenzyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5001783
• LogD (pH = 7.4): 3.869516
• Log P: 4.0173903
• 摩尔折射率: 114.0189 cm^3
• 极化性: 43.47116 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5