6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 859936
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H17N5/c19-11-15-2-1-3-16(10-15)14-22-6-8-23(9-7-22)18-5-4-17(12-20)13-21-18/h1-5,10,13H,6-9,14H2
• InChIKey: UIJMUHIBVONJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[(3-cyanophenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[4-(3-cyanobenzyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1708008
• LogD (pH = 7.4): 2.5770712
• Log P: 2.74186
• 摩尔折射率: 90.7491 cm^3
• 极化性: 33.83045 Å^3
• 极化表面积: 66.95 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.89
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 3