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

• ChemBase编号: 832809
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-27-21-9-8-17(12-18(21)14-26-16-22-15-24-26)13-25-11-5-3-7-20(25)19-6-2-4-10-23-19/h2,4,6,8-10,12,15-16,20H,3,5,7,11,13-14H2,1H3
• InChIKey: DZLPZCLKAZRSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• 别名: 2-{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): 1.0093427
• LogD (pH = 7.4): 2.5879877
• Log P: 2.87338
• 摩尔折射率: 117.5748 cm^3
• 极化性: 40.66251 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