{1-[(3-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 789122
• 分子式: C17H26FNO2
• 平均质量: 295.3922432
• 单一同位素质量: 295.1947573
• SMILES: c1(c(c(F)ccc1)OC)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cccc(c1OC)F
• InChI: InChI=1S/C17H26FNO2/c1-3-8-17(13-20)9-5-10-19(12-17)11-14-6-4-7-15(18)16(14)21-2/h4,6-7,20H,3,5,8-13H2,1-2H3
• InChIKey: LIHYXKXZMZGEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: [1-(3-fluoro-2-methoxybenzyl)-3-propylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6884915
• LogD (pH = 7.4): 2.4454668
• Log P: 3.1013792
• 摩尔折射率: 83.2687 cm^3
• 极化性: 32.32717 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: 3.06
• LOG S: -2.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6