1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 592679
• 分子式: C20H21F2NO
• 平均质量: 329.3836464
• 单一同位素质量: 329.15912074
• SMILES: C1(CCN(Cc2c(cc(cc2)F)F)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H21F2NO/c1-15(24)20(17-5-3-2-4-6-17)9-11-23(12-10-20)14-16-7-8-18(21)13-19(16)22/h2-8,13H,9-12,14H2,1H3
• InChIKey: XWARWFPWNBUXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-[1-(2,4-difluorobenzyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.617706
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.630874
• LogD (pH = 7.4): 4.0958295
• Log P: 4.292601
• 摩尔折射率: 91.5625 cm^3
• 极化性: 34.825394 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.46
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4