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

• ChemBase编号: 339491
• 分子式: C23H26F2N2O2
• 平均质量: 400.4615464
• 单一同位素质量: 400.19623452
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(c(F)ccc3)F)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccc(c1F)F)N1CCCC1
• InChI: InChI=1S/C23H26F2N2O2/c24-20-8-5-6-17(22(20)25)16-26-14-10-18(11-15-26)29-21-9-2-1-7-19(21)23(28)27-12-3-4-13-27/h1-2,5-9,18H,3-4,10-16H2
• InChIKey: MOZRUXFKZWQHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[2-(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): 2.093827
• LogD (pH = 7.4): 3.423965
• Log P: 3.5560477
• 摩尔折射率: 109.4305 cm^3
• 极化性: 41.247 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: 3.52
• LOG S: -4.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5