1-{4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 719093
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(n(nc1C1COCC1)c1cc2c(cc1)CCC2)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(nn1c1ccc2c(c1)CCC2)C1COCC1
• InChI: InChI=1S/C22H28N4O2/c1-15(27)25-10-7-17(8-11-25)22-23-21(19-9-12-28-14-19)24-26(22)20-6-5-16-3-2-4-18(16)13-20/h5-6,13,17,19H,2-4,7-12,14H2,1H3
• InChIKey: HDJQVUDIRHDNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.761352
• LogD (pH = 7.4): 2.7613685
• Log P: 2.7613688
• 摩尔折射率: 109.5333 cm^3
• 极化性: 41.778133 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3