{1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 462709
• 分子式: C17H26FNO2
• 平均质量: 295.3922432
• 单一同位素质量: 295.1947573
• SMILES: N1(Cc2c(cc(cc2)F)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H26FNO2/c1-14-10-16(18)5-4-15(14)11-19-8-3-6-17(12-19,13-20)7-9-21-2/h4-5,10,20H,3,6-9,11-13H2,1-2H3
• InChIKey: YWHWUPSISKQPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(4-fluoro-2-methylbenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34606054
• LogD (pH = 7.4): 1.404121
• Log P: 2.534351
• 摩尔折射率: 83.9256 cm^3
• 极化性: 32.267315 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: 2.09
• LOG S: -2.13
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6