1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 728083
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3c(ccc(c3)OC)F)CC2)cc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C24H29FN2O3/c1-29-22-8-9-23(25)19(16-22)17-26-14-10-21(11-15-26)30-20-6-4-18(5-7-20)24(28)27-12-2-3-13-27/h4-9,16,21H,2-3,10-15,17H2,1H3
• InChIKey: DXOCBBROBWYQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-4-[4-(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): 1.4510634
• LogD (pH = 7.4): 2.9989643
• Log P: 3.2556744
• 摩尔折射率: 115.6773 cm^3
• 极化性: 44.0868 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: 3.51
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5