6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 503295
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c21-13-15-5-8-19(22-14-15)23-9-11-24(12-10-23)20(25)18-7-6-16-3-1-2-4-17(16)18/h1-5,8,14,18H,6-7,9-12H2
• InChIKey: CEIOTHAJBXAVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-(2,3-dihydro-1H-inden-1-ylcarbonyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.814767
• LogD (pH = 7.4): 2.815201
• Log P: 2.8152065
• 摩尔折射率: 97.2215 cm^3
• 极化性: 36.472675 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2