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

• ChemBase编号: 616101
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N1CCOCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H27N3O3/c24-19(15-17-6-5-16-3-1-2-4-18(16)17)21-7-9-22(10-8-21)20(25)23-11-13-26-14-12-23/h1-4,17H,5-15H2
• InChIKey: ZPZOCGPQJZQMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 4-{[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0020066
• LogD (pH = 7.4): 1.0020069
• Log P: 1.0020069
• 摩尔折射率: 99.2357 cm^3
• 极化性: 38.104717 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2