3-{[(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 743240
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-17-6-2-3-8-19(17)13-27-15-21(24-25-27)22(28)26-11-5-9-20(14-26)29-16-18-7-4-10-23-12-18/h2-4,6-8,10,12,15,20H,5,9,11,13-14,16H2,1H3
• InChIKey: JSGIKLXNSHRUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8072085
• LogD (pH = 7.4): 2.8665316
• Log P: 2.867357
• 摩尔折射率: 122.1824 cm^3
• 极化性: 41.92993 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.16
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6