N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 857029
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1nc2c(n1C)ncc(C(=O)N(C1CN(CCc3ccccc3)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nnn2C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25(21(28)17-13-19-20(22-14-17)26(2)24-23-19)18-9-6-11-27(15-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3
• InChIKey: SSFGOOSMCXFWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N,3-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4006884
• LogD (pH = 7.4): 1.3667026
• Log P: 2.3700836
• 摩尔折射率: 120.5395 cm^3
• 极化性: 41.860218 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5