1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 412076
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H26N6O4/c23-14-3-2-12(15(24)17-10-13-18-16(25)20-19-13)11-22(14)5-1-4-21-6-8-26-9-7-21/h12H,1-11H2,(H,17,24)(H2,18,19,20,25)
• InChIKey: VFGVBRHBBHRVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.426914
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5286317
• LogD (pH = 7.4): -2.2704554
• Log P: -2.276495
• 摩尔折射率: 93.1259 cm^3
• 极化性: 35.86128 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -3.08
• LOG S: -0.55
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7