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

• ChemBase编号: 609952
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(CC(=O)N(C(C)C)CCCO)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCCCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)23(9-5-11-25)20(26)14-19-21(27)22-8-10-24(19)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,15,18-19,25H,5,8-14H2,1-2H3,(H,22,27)
• InChIKey: HAULBRTZRZMBDL-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-(3-hydroxypropyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(3-hydroxypropyl)-N-isopropylacetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.393839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81687206
• LogD (pH = 7.4): 0.577586
• Log P: 0.73675376
• 摩尔折射率: 105.64 cm^3
• 极化性: 40.904278 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: 0.45
• LOG S: -2.31
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7