(3S,4S)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 543663
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-11-12(15(23)20-8-5-13(21)14(22)10-20)9-17-16(18-11)19-6-3-2-4-7-19/h9,13-14,21-22H,2-8,10H2,1H3/t13-,14-/m0/s1
• InChIKey: XZRNXVRAHMWECV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2567676
• LogD (pH = 7.4): -0.2559517
• Log P: -0.25594103
• 摩尔折射率: 87.5236 cm^3
• 极化性: 32.539734 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.96
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 2