4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 319789
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)CCC3)OC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H23N3O2/c1-27-21-12-18-4-2-3-17(18)11-19(21)14-24-9-10-25(22(26)15-24)20-7-5-16(13-23)6-8-20/h5-8,11-12H,2-4,9-10,14-15H2,1H3
• InChIKey: HAQSRSBXHZAQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530901
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8717937
• LogD (pH = 7.4): 3.218751
• Log P: 3.2255793
• 摩尔折射率: 105.1755 cm^3
• 极化性: 40.10712 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.13
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4