5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 431373
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C17H25N3O5/c21-11-13-5-12(8-19-1-3-25-4-2-19)9-20(10-13)17(24)14-7-18-16(23)6-15(14)22/h6-7,12-13,21H,1-5,8-11H2,(H2,18,22,23)/t12-,13-/m1/s1
• InChIKey: HRCFKPJWEXHPDO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.817087
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7474225
• LogD (pH = 7.4): -0.26392382
• Log P: -0.15621084
• 摩尔折射率: 92.5945 cm^3
• 极化性: 35.20257 Å^3
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -4.04
• LOG S: 0.38
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 4