6-methyl-2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 436692
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(N2CC(N(CCc3ccccc3)C)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H26N4/c1-17-10-11-19(15-22)21(23-17)25-13-6-9-20(16-25)24(2)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,20H,6,9,12-14,16H2,1-2H3
• InChIKey: CIHSDSGMPSAVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5813413
• LogD (pH = 7.4): 1.9329345
• Log P: 3.9428844
• 摩尔折射率: 103.5542 cm^3
• 极化性: 39.24141 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.98
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 5