1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 375093
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N2O4/c1-16-3-9-20(23-15-16)22(27)11-13-24(14-12-22)21(26)10-8-19(25)17-4-6-18(28-2)7-5-17/h3-7,9,15,27H,8,10-14H2,1-2H3
• InChIKey: FBQPOSPGXTUJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• 极化性: 41.03278 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.389915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.367805
• LogD (pH = 7.4): 1.4846616
• Log P: 1.486395
• 摩尔折射率: 106.1717 cm^3

Provided by Chembridge

• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.46