1-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 576245
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: c1(c(cc(cc1OC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)F)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)(O)c2ccc3c(c2)ccc(n3)C)cc(c1O)F
• InChI: InChI=1S/C23H25FN2O3/c1-15-3-4-17-13-18(5-6-20(17)25-15)23(28)7-9-26(10-8-23)14-16-11-19(24)22(27)21(12-16)29-2/h3-6,11-13,27-28H,7-10,14H2,1-2H3
• InChIKey: SNPAMSQDXBIFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(3-fluoro-4-hydroxy-5-methoxybenzyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.051272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7412223
• LogD (pH = 7.4): 2.4645288
• Log P: 2.6718872
• 摩尔折射率: 110.0005 cm^3
• 极化性: 43.52595 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.63
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4