1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 382199
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C20H32N4O4/c1-15(2)18-12-17(28-22-18)13-21-20(26)16-4-5-19(25)24(14-16)7-3-6-23-8-10-27-11-9-23/h12,15-16H,3-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: YQWDFADSEVTEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.511786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2860973
• LogD (pH = 7.4): 0.008596798
• Log P: 0.1280366
• 摩尔折射率: 106.2444 cm^3
• 极化性: 40.766018 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.47
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7