2-methoxy-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 457124
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nnc1)CC1CCN(Cc2cnc(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-21-8-7-18(14-22-21)15-25-11-9-17(10-12-25)13-20-24-23-16-26(20)19-5-3-2-4-6-19/h2-8,14,16-17H,9-13,15H2,1H3
• InChIKey: DBBXRECVCRBYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methoxy-5-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methoxy-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.016408814
• LogD (pH = 7.4): 1.7543037
• Log P: 2.5178375
• 摩尔折射率: 118.1971 cm^3
• 极化性: 41.367023 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: 2.71
• LOG S: -3.16
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6