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

• ChemBase编号: 783394
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CCCN2CCOCC2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c24-17-14-23(18(25)5-3-8-22-10-12-27-13-11-22)9-6-15(17)21-19(26)16-4-1-2-7-20-16/h1-2,4,7,15,17,24H,3,5-6,8-14H2,(H,21,26)/t15-,17-/m1/s1
• InChIKey: PKLRZJKEUXDJTA-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7204387
• LogD (pH = 7.4): -1.2331264
• Log P: -1.0221821
• 摩尔折射率: 100.2815 cm^3
• 极化性: 38.84951 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.11
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6