1-[(2,3-difluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperidine

• ChemBase编号: 451925
• 分子式: C16H22F2N2
• 平均质量: 280.3560864
• 单一同位素质量: 280.17510515
• SMILES: c1(c(c(F)ccc1)F)CN1CCC(CC1)C1CNCC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CNCC1
• InChI: InChI=1S/C16H22F2N2/c17-15-3-1-2-14(16(15)18)11-20-8-5-12(6-9-20)13-4-7-19-10-13/h1-3,12-13,19H,4-11H2
• InChIKey: XJPNJXQSIAZYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-(3-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8727686
• LogD (pH = 7.4): -1.0972705
• Log P: 2.5624602
• 摩尔折射率: 77.4259 cm^3
• 极化性: 29.645393 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.2
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3