4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 774291
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CCC(CC2)COc2cc3c(cc2)CCC3)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(17-11-19-21-20-17)22-8-6-13(7-9-22)12-24-16-5-4-14-2-1-3-15(14)10-16/h4-5,10-11,13H,1-3,6-9,12H2,(H,19,20,21)
• InChIKey: SNSPIRBYKVRSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.13254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1465292
• LogD (pH = 7.4): 1.1068835
• Log P: 2.235045
• 摩尔折射率: 92.5351 cm^3
• 极化性: 34.349648 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4