[1-(3-fluoropyridin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 624280
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(c2ncccc2F)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H23FN2O2/c1-24-16-6-4-15(5-7-16)13-19(14-23)8-11-22(12-9-19)18-17(20)3-2-10-21-18/h2-7,10,23H,8-9,11-14H2,1H3
• InChIKey: LXFYDWMKDHHVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluoropyridin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-fluoropyridin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(3-fluoropyridin-2-yl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1610212
• LogD (pH = 7.4): 3.1779191
• Log P: 3.1781392
• 摩尔折射率: 92.9592 cm^3
• 极化性: 35.04752 Å^3
• 极化表面积: 45.59 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: 3.13
• LOG S: -4.28
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5