1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase编号: 551519
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(N1CCN(Cc2cc3c(OCO3)cc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c26-23(14-19-7-6-18-3-1-2-4-20(18)19)25-11-9-24(10-12-25)15-17-5-8-21-22(13-17)28-16-27-21/h1-5,8,13,19H,6-7,9-12,14-16H2
• InChIKey: KNXKROXVMLIZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1H-inden-1-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3830636
• LogD (pH = 7.4): 3.1958845
• Log P: 3.227513
• 摩尔折射率: 107.7994 cm^3
• 极化性: 41.99578 Å^3
• 极化表面积: 42.01 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: 3.71
• LOG S: -5.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4