2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 732203
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C15H22N4O3/c16-15(21)11-1-3-17-14(9-11)19-4-2-12(13(20)10-19)18-5-7-22-8-6-18/h1,3,9,12-13,20H,2,4-8,10H2,(H2,16,21)/t12-,13-/m1/s1
• InChIKey: CUSSDYHQKWQDIU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.69412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.109749
• LogD (pH = 7.4): -0.7167827
• Log P: -0.57327396
• 摩尔折射率: 83.3443 cm^3
• 极化性: 31.40323 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.66
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3