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

• ChemBase编号: 407356
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(=O)(N1CCN(CC1)C(C)C)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H26N2O/c1-14(2)19-9-11-20(12-10-19)18(21)13-16-8-7-15-5-3-4-6-17(15)16/h3-6,14,16H,7-13H2,1-2H3
• InChIKey: HBIXEWWRRNVRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-isopropylpiperazin-1-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-isopropylpiperazine

理论计算性质

Provided by Chembridge

• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.19

JChem

• 摩尔折射率: 86.5873 cm^3
• 极化性: 33.638386 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.55533475
• LogD (pH = 7.4): 2.2336528
• Log P: 2.6531894