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

• ChemBase编号: 583332
• 分子式: C24H28F2N2O2
• 平均质量: 414.4881264
• 单一同位素质量: 414.21188459
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(c(cc3)F)F)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)F)F)N1CCCCC1
• InChI: InChI=1S/C24H28F2N2O2/c25-21-9-8-18(16-22(21)26)17-27-14-10-19(11-15-27)30-23-7-3-2-6-20(23)24(29)28-12-4-1-5-13-28/h2-3,6-9,16,19H,1,4-5,10-15,17H2
• InChIKey: AJGBAPNYBWRDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3668134
• LogD (pH = 7.4): 3.8141735
• Log P: 4.000616
• 摩尔折射率: 114.0315 cm^3
• 极化性: 43.08222 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: 4.08
• LOG S: -4.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5