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

• ChemBase编号: 385814
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H25N3O3/c1-17(23)7-11-20(12-15(17)21)13-5-9-19(10-6-13)16(22)14-4-2-3-8-18-14/h2-4,8,13,15,21,23H,5-7,9-12H2,1H3/t15-,17-/m0/s1
• InChIKey: ZRTPBFMHUNHJJE-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6667426
• LogD (pH = 7.4): -1.9683557
• Log P: -0.6254361
• 摩尔折射率: 87.3116 cm^3
• 极化性: 33.852833 Å^3
• 极化表面积: 76.9 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: -0.74
• LOG S: -2.21
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2