1-{1-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 526379
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C1(CCN(Cc2c(ccc(c2)OC)F)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1)F
• InChI: InChI=1S/C21H24FNO2/c1-16(24)21(18-6-4-3-5-7-18)10-12-23(13-11-21)15-17-14-19(25-2)8-9-20(17)22/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: XXJJXTIMDFHZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-[1-(2-fluoro-5-methoxybenzyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.60592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0464234
• LogD (pH = 7.4): 3.6639855
• Log P: 3.9922278
• 摩尔折射率: 97.8093 cm^3
• 极化性: 37.684734 Å^3
• 极化表面积: 29.54 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: 3.26
• LOG S: -3.47
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5