4-fluoro-N-({1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 850896
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(NCC1CN(Cc2ncc(c(c2)O)OC)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-19-11-22-17(9-18(19)25)13-24-8-2-3-14(12-24)10-23-20(26)15-4-6-16(21)7-5-15/h4-7,9,11,14H,2-3,8,10,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: HSAUFTDWFXLNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.436715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70078284
• LogD (pH = 7.4): 1.7599155
• Log P: 1.8462638
• 摩尔折射率: 100.7974 cm^3
• 极化性: 38.35368 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6