1-methyl-5-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidin-2-one

• ChemBase编号: 581356
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(n(nc1C1CCOCC1)CCC)C1CN(C(=O)CC1)C
• Canonical SMILES: CCCn1nc(nc1C1CCC(=O)N(C1)C)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-3-8-20-16(13-4-5-14(21)19(2)11-13)17-15(18-20)12-6-9-22-10-7-12/h12-13H,3-11H2,1-2H3
• InChIKey: PNORXNITFWZNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-methyl-5-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]piperidin-2-one
• 别名: 1-methyl-5-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2295377
• LogD (pH = 7.4): 1.2295827
• Log P: 1.2295831
• 摩尔折射率: 96.4217 cm^3
• 极化性: 32.344578 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4