2-methoxy-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 375241
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5O/c1-24-17-6-5-14(12-19-17)13-22-10-7-15(8-11-22)18-21-20-16-4-2-3-9-23(16)18/h2-6,9,12,15H,7-8,10-11,13H2,1H3
• InChIKey: MMVBKAHRDRIXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-methoxy-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1925348
• LogD (pH = 7.4): 0.5790436
• Log P: 1.3523753
• 摩尔折射率: 95.552 cm^3
• 极化性: 35.385788 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.32
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4