1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 492295
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)COCC1CCCCO1
• InChI: InChI=1S/C20H28FNO3/c21-19-7-2-1-5-17(19)13-16-8-10-22(11-9-16)20(23)15-24-14-18-6-3-4-12-25-18/h1-2,5,7,16,18H,3-4,6,8-15H2
• InChIKey: DHEOXTKYNZDPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 4-(2-fluorobenzyl)-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.819315
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9645598
• LogD (pH = 7.4): 2.9645598
• Log P: 2.9645598
• 摩尔折射率: 95.1714 cm^3
• 极化性: 36.844986 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.62
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6