N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide

• ChemBase编号: 340821
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(NC(C(=O)NO)CC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CCC(C(=O)NO)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-3-17(20(26)24-27)22-16-9-11-25(12-10-16)18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-8,13,16-17,22,27H,3,9-12H2,1-2H3,(H,24,26)
• InChIKey: HCUYPEPTHCZRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
• IUPAC传统名: N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
• 别名: N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 8.18745
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.99358976
• LogD (pH = 7.4): 1.3902404
• Log P: 2.00916
• 摩尔折射率: 116.3127 cm^3
• 极化性: 40.91024 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6