{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 603996
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(c(cc2)F)OC)CC1)O
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H24FN3O2/c1-21-10-7-20-18(21)17(23)14-5-8-22(9-6-14)12-13-3-4-15(19)16(11-13)24-2/h3-4,7,10-11,14,17,23H,5-6,8-9,12H2,1-2H3
• InChIKey: SVNFXQPZWCSYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: [1-(4-fluoro-3-methoxybenzyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6223107
• LogD (pH = 7.4): 1.3307605
• Log P: 1.7931355
• 摩尔折射率: 91.359 cm^3
• 极化性: 34.98757 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.86
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5