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

• ChemBase编号: 765640
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CO
• InChI: InChI=1S/C18H25N3O4/c22-10-14(11-23)20-17(24)9-16-18(25)19-5-6-21(16)15-7-12-3-1-2-4-13(12)8-15/h1-4,14-16,22-23H,5-11H2,(H,19,25)(H,20,24)
• InChIKey: ZKJJTCJRIHBFAQ-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-(1,3-dihydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.505732
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5455549
• LogD (pH = 7.4): -1.1234133
• Log P: -0.95059997
• 摩尔折射率: 92.673 cm^3
• 极化性: 36.03354 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.65
• LOG S: -2.49
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6