1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one

• ChemBase编号: 840468
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-4-6-19(22-16-17)21(27)8-10-25(11-9-21)20(26)7-5-18(2)24-14-12-23(3)13-15-24/h4,6,16,18,27H,5,7-15H2,1-3H3
• InChIKey: RUAMSKTXTHDTQG-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-methylpiperazin-1-yl)pentan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• 别名: 1-[4-(4-methylpiperazin-1-yl)pentanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4361997
• LogD (pH = 7.4): -0.6291561
• Log P: 0.74583155
• 摩尔折射率: 108.3504 cm^3
• 极化性: 42.236225 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5