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

• ChemBase编号: 619678
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C15H22N4O3/c16-14(21)11-2-1-4-17-15(11)19-5-3-12(13(20)10-19)18-6-8-22-9-7-18/h1-2,4,12-13,20H,3,5-10H2,(H2,16,21)/t12-,13-/m1/s1
• InChIKey: MKTAVLTVSHJEJO-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-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.614505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1249194
• LogD (pH = 7.4): -0.70813376
• Log P: -0.57327396
• 摩尔折射率: 83.3443 cm^3
• 极化性: 31.404715 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: -1.39
• LOG S: -1.56
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3