2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 690152
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCOCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c25-21(17-19-6-5-18-3-1-2-4-20(18)19)24-11-9-22(10-12-24)7-8-23-13-15-26-16-14-23/h1-4,19H,5-17H2
• InChIKey: UEJSDYQJGLGKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31006846
• LogD (pH = 7.4): 1.3301946
• Log P: 1.6799505
• 摩尔折射率: 104.5135 cm^3
• 极化性: 40.641323 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5