1-[(4-fluorophenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 785580
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29FN2O3/c1-29-21-8-9-22(24(28)27-12-2-3-13-27)23(16-21)30-20-10-14-26(15-11-20)17-18-4-6-19(25)7-5-18/h4-9,16,20H,2-3,10-15,17H2,1H3
• InChIKey: BSQYTMYLKVSARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-fluorobenzyl)-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): 1.0206693
• LogD (pH = 7.4): 2.7410057
• Log P: 3.2556744
• 摩尔折射率: 115.6773 cm^3
• 极化性: 44.089893 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: 3.48
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5