2-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 359714
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)COc2ccc(CN3CCC(CC3)F)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)CN1CCC(CC1)F
• InChI: InChI=1S/C20H29FN2O2/c1-16-6-12-23(13-7-16)20(24)15-25-19-4-2-17(3-5-19)14-22-10-8-18(21)9-11-22/h2-5,16,18H,6-15H2,1H3
• InChIKey: BAYGWNGGIRCRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 4-fluoro-1-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}piperidine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5853844
• LogD (pH = 7.4): 1.177577
• Log P: 2.2219007
• 摩尔折射率: 97.4869 cm^3
• 极化性: 37.744823 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: 2.39
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5