1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 475638
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(CCN(Cc2ncc(c(c2)O)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-15(23)20(16-6-4-3-5-7-16)8-10-22(11-9-20)14-17-12-18(24)19(25-2)13-21-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24)
• InChIKey: FNOVQMTUWBAJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -0.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.425044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.490866
• LogD (pH = 7.4): 2.3590472
• Log P: 2.40976
• 摩尔折射率: 96.8947 cm^3
• 极化性: 37.74321 Å^3
• 极化表面积: 62.66 Å^2