2-({4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 719795
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N1CCN(Cc2c(C#N)cccc2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c24-16-20-6-1-2-7-21(20)17-25-11-13-26(14-12-25)23(27)15-19-10-9-18-5-3-4-8-22(18)19/h1-8,19H,9-15,17H2
• InChIKey: VBYGIYDLRRJPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-{[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.031264
• LogD (pH = 7.4): 3.4512491
• Log P: 3.4603758
• 摩尔折射率: 107.7541 cm^3
• 极化性: 41.380432 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4