2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 655064
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-19-6-3-5-18(15-19)22-10-12-23(13-11-22)21(25)14-17-9-8-16-4-1-2-7-20(16)17/h1-7,15,17,24H,8-14H2
• InChIKey: OOBXAYJROGOBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
• 别名: 3-[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 9.769025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4669676
• LogD (pH = 7.4): 3.465514
• Log P: 3.4673615
• 摩尔折射率: 99.8993 cm^3
• 极化性: 37.914825 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3