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

• ChemBase编号: 581461
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(CC(=O)N(CCO)CCC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CCO
• InChI: InChI=1S/C20H29N3O3/c1-2-8-22(10-11-24)19(25)14-18-20(26)21-7-9-23(18)17-12-15-5-3-4-6-16(15)13-17/h3-6,17-18,24H,2,7-14H2,1H3,(H,21,26)
• InChIKey: MATUEZUUGNQCBP-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-(2-hydroxyethyl)-N-propylacetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-propylacetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.346704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8398528
• LogD (pH = 7.4): 0.6003072
• Log P: 0.78274137
• 摩尔折射率: 100.8798 cm^3
• 极化性: 39.064987 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7