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

• ChemBase编号: 742198
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(N1CCC(N2C[C@@H]([C@](CC2)(O)C)O)CC1)c1nccnc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C16H24N4O3/c1-16(23)4-9-20(11-14(16)21)12-2-7-19(8-3-12)15(22)13-10-17-5-6-18-13/h5-6,10,12,14,21,23H,2-4,7-9,11H2,1H3/t14-,16-/m0/s1
• InChIKey: CGHRBCJXYPCQLK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8613296
• LogD (pH = 7.4): -3.1530254
• Log P: -1.8431085
• 摩尔折射率: 85.1547 cm^3
• 极化性: 32.98806 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.63
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 2