1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 701264
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(Nc3ccccc3)CCC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-23-17-16(21-22-23)10-13(11-19-17)18(25)24-9-5-8-15(12-24)20-14-6-3-2-4-7-14/h2-4,6-7,10-11,15,20H,5,8-9,12H2,1H3
• InChIKey: KVAKOPBSWIXCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-N-phenylpiperidin-3-amine
• 别名: 1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5636312
• LogD (pH = 7.4): 1.6121486
• Log P: 1.6128038
• 摩尔折射率: 107.4356 cm^3
• 极化性: 36.030647 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3