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

• ChemBase编号: 843015
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(N2CCN(C(=O)CC3c4c(CC3)cccc4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c22-15-18-5-3-9-23-21(18)25-12-10-24(11-13-25)20(26)14-17-8-7-16-4-1-2-6-19(16)17/h1-6,9,17H,7-8,10-14H2
• InChIKey: HOZMEIIAGHRUSM-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}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.00293
• LogD (pH = 7.4): 3.0037968
• Log P: 3.003808
• 摩尔折射率: 101.7966 cm^3
• 极化性: 38.242203 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3