1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 624588
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H25N5O3/c1-16(24)3-6-21(11-13(16)22)14(23)12-19-7-9-20(10-8-19)15-17-4-2-5-18-15/h2,4-5,13,22,24H,3,6-12H2,1H3/t13-,16+/m0/s1
• InChIKey: VLSCCUGHAHUCTQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3S*,4R*)-4-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466482
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8925797
• LogD (pH = 7.4): -1.3057361
• Log P: -1.2895807
• 摩尔折射率: 90.3068 cm^3
• 极化性: 34.349712 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.18
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3