N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 431425
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H24N6O3/c22-14(17-5-7-20-6-2-8-24-15(20)23)13-11-21(19-18-13)10-12-3-1-4-16-9-12/h11-12,16H,1-10H2,(H,17,22)
• InChIKey: BTYHZTGUASXADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8514228
• LogD (pH = 7.4): -3.3796794
• Log P: -0.77074724
• 摩尔折射率: 98.6074 cm^3
• 极化性: 33.203537 Å^3
• 极化表面积: 101.38 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: -0.37
• LOG S: -2.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6