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

• ChemBase编号: 481691
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c1(N2CCN(Cc3c4c(ccc3C)cccc4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C22H22N4/c1-17-8-9-18-5-2-3-7-20(18)21(17)16-25-11-13-26(14-12-25)22-19(15-23)6-4-10-24-22/h2-10H,11-14,16H2,1H3
• InChIKey: JDRJSJGBAHBCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(2-methyl-1-naphthyl)methyl]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): 1.7672955
• LogD (pH = 7.4): 3.5413878
• Log P: 4.388662
• 摩尔折射率: 106.5189 cm^3
• 极化性: 41.349575 Å^3
• 极化表面积: 43.16 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: 3.62
• LOG S: -4.04
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3