{1-[(2-fluoro-5-methylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol

• ChemBase编号: 389853
• 分子式: C18H28FNO2
• 平均质量: 309.4188232
• 单一同位素质量: 309.21040736
• SMILES: c1(CN2CC(CO)(CCC2)CCCOC)c(ccc(c1)C)F
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1cc(C)ccc1F
• InChI: InChI=1S/C18H28FNO2/c1-15-5-6-17(19)16(11-15)12-20-9-3-7-18(13-20,14-21)8-4-10-22-2/h5-6,11,21H,3-4,7-10,12-14H2,1-2H3
• InChIKey: IYFFTTGLVDVSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-5-methylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-5-methylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-(2-fluoro-5-methylbenzyl)-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3492409
• LogD (pH = 7.4): 2.1233525
• Log P: 2.9789197
• 摩尔折射率: 88.5266 cm^3
• 极化性: 34.106094 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.4
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7