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

• ChemBase编号: 383989
• 分子式: C15H24N6O4
• 平均质量: 352.38886
• 单一同位素质量: 352.18590328
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H24N6O4/c22-13-2-1-11(14(23)16-9-12-17-15(24)19-18-12)10-21(13)4-3-20-5-7-25-8-6-20/h11H,1-10H2,(H,16,23)(H2,17,18,19,24)
• InChIKey: PULSYEFKLGFFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-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: 8.417273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.054605
• LogD (pH = 7.4): -2.2459142
• Log P: -2.1743646
• 摩尔折射率: 88.2605 cm^3
• 极化性: 34.03745 Å^3
• 极化表面积: 115.37 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: 3
• Log P: -3.3
• LOG S: -0.26
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6