3-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 564078
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-27-21-8-7-17(11-19(21)14-26-16-23-15-24-26)13-25-10-3-2-6-20(25)18-5-4-9-22-12-18/h4-5,7-9,11-12,15-16,20H,2-3,6,10,13-14H2,1H3
• InChIKey: PDWVJLYJRWNRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• 别名: 3-{1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.067663826
• LogD (pH = 7.4): 1.8406947
• Log P: 2.6397188
• 摩尔折射率: 118.0219 cm^3
• 极化性: 40.661587 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6