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

• ChemBase编号: 446705
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C16H27N5O3/c1-20-14(18-19-16(20)23)4-7-17-15(22)12-3-2-8-21(11-12)13-5-9-24-10-6-13/h12-13H,2-11H2,1H3,(H,17,22)(H,19,23)
• InChIKey: UOQFRFUUFCJRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -4.05771
• LogD (pH = 7.4): -3.1239061
• Log P: -1.1625576
• 摩尔折射率: 89.613 cm^3
• 极化性: 34.574802 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.675747
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -0.25
• LOG S: -2.76
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2