(3S,4R)-3-methoxy-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine

• ChemBase编号: 581163
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C[C@@H]([C@@H](CC1)N)OC)c2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C13H18N6O2/c1-18-12-10(16-17-18)5-8(6-15-12)13(20)19-4-3-9(14)11(7-19)21-2/h5-6,9,11H,3-4,7,14H2,1-2H3/t9-,11+/m1/s1
• InChIKey: RYOLFAWRPJCUEY-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9273767
• LogD (pH = 7.4): -2.8347917
• Log P: -0.9632501
• 摩尔折射率: 87.1717 cm^3
• 极化性: 29.39911 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.81
• LOG S: -1.08
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 2