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

• ChemBase编号: 345540
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5O/c1-24-17-8-7-14(11-19-17)12-22-9-4-5-15(13-22)18-21-20-16-6-2-3-10-23(16)18/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3
• InChIKey: TZNANIOUDXLYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-methoxy-5-[(3-{[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-3-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): -1.2030762
• LogD (pH = 7.4): 0.5693013
• Log P: 1.5082828
• 摩尔折射率: 95.398 cm^3
• 极化性: 35.385635 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: 2.17
• LOG S: -2.4
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4