2-methoxy-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 644315
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(N2CCN(Cc3cc(ccc3)C)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-15-4-3-5-16(12-15)14-22-8-10-23(11-9-22)18-6-7-21-19(24-2)17(18)13-20/h3-7,12H,8-11,14H2,1-2H3
• InChIKey: BJEAUCLYRWEQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(3-methylbenzyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2471135
• LogD (pH = 7.4): 2.8861039
• Log P: 3.2415137
• 摩尔折射率: 96.5319 cm^3
• 极化性: 36.286736 Å^3
• 极化表面积: 52.39 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: 3.63
• LOG S: -3.91
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4