{3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 668113
• 分子式: C16H24FNO2
• 平均质量: 281.3656632
• 单一同位素质量: 281.17910723
• SMILES: N1(CC(CO)(CCC1)CC)Cc1cc(c(cc1)OC)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C16H24FNO2/c1-3-16(12-19)7-4-8-18(11-16)10-13-5-6-15(20-2)14(17)9-13/h5-6,9,19H,3-4,7-8,10-12H2,1-2H3
• InChIKey: SWDKHLWCGYKQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-ethyl-1-(3-fluoro-4-methoxybenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15346153
• LogD (pH = 7.4): 1.9213493
• Log P: 2.6568105
• 摩尔折射率: 78.6677 cm^3
• 极化性: 30.487982 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.53
• LOG S: -2.4
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5