1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 479777
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)CCc2ccncc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1ccncc1
• InChI: InChI=1S/C14H20N2O3/c1-14(19)6-9-16(10-12(14)17)13(18)3-2-11-4-7-15-8-5-11/h4-5,7-8,12,17,19H,2-3,6,9-10H2,1H3/t12-,14-/m0/s1
• InChIKey: XFORZQNRRPPHBF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3S*,4S*)-4-methyl-1-(3-pyridin-4-ylpropanoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7299243
• LogD (pH = 7.4): -0.6150999
• Log P: -0.61335856
• 摩尔折射率: 70.8849 cm^3
• 极化性: 27.741055 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -0.94
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3