1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 794260
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(CCc3c(C)cccc3)CCC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-6-3-4-8-17(15)10-9-16-7-5-11-26(14-16)21(27)18-12-19-20(22-13-18)25(2)24-23-19/h3-4,6,8,12-13,16H,5,7,9-11,14H2,1-2H3
• InChIKey: XKJOEMPLYMKYPN-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}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 3-methyl-6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6244411
• LogD (pH = 7.4): 3.6244419
• Log P: 3.6244419
• 摩尔折射率: 116.8934 cm^3
• 极化性: 40.256546 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4