2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide

• ChemBase编号: 536732
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(CC(=O)N(CCO)CCO)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CCO
• InChI: InChI=1S/C19H27N3O4/c23-9-7-21(8-10-24)18(25)13-17-19(26)20-5-6-22(17)16-11-14-3-1-2-4-15(14)12-16/h1-4,16-17,23-24H,5-13H2,(H,20,26)
• InChIKey: DYBZCJWRWJUQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N,N-bis(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.195107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4092846
• LogD (pH = 7.4): -0.9691304
• Log P: -0.786691
• 摩尔折射率: 97.8995 cm^3
• 极化性: 37.86809 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.6
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7