{1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 683158
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: c1(CN2CC(CC=C)(CO)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H24FNO2/c1-3-7-17(13-20)8-4-9-19(12-17)11-14-10-15(21-2)5-6-16(14)18/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3
• InChIKey: IHQHFBMPDKIZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [3-allyl-1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41058478
• LogD (pH = 7.4): 2.1634429
• Log P: 2.7973912
• 摩尔折射率: 83.3128 cm^3
• 极化性: 32.08333 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.81
• LOG S: -2.73
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6