{2-[4-(3-fluorophenoxy)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 355580
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C22H23FN2O2/c1-15-4-2-5-16-12-17(14-26)22(24-21(15)16)25-10-8-19(9-11-25)27-20-7-3-6-18(23)13-20/h2-7,12-13,19,26H,8-11,14H2,1H3
• InChIKey: QOGVWZLVPDWYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3-fluorophenoxy)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(3-fluorophenoxy)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[4-(3-fluorophenoxy)-1-piperidinyl]-8-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.685894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1116815
• LogD (pH = 7.4): 4.3698125
• Log P: 4.374387
• 摩尔折射率: 104.7791 cm^3
• 极化性: 40.694756 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4