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

• ChemBase编号: 359126
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(cnnc1)C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c23-18(11-15-6-5-14-3-1-2-4-17(14)15)21-9-7-16(8-10-21)22-12-19-20-13-22/h1-4,12-13,15-16H,5-11H2
• InChIKey: VXNDMCUXQYSNKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9870617
• LogD (pH = 7.4): 0.9873204
• Log P: 0.9873237
• 摩尔折射率: 90.9585 cm^3
• 极化性: 33.943718 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3