3-{[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 412845
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(OCc2cnccc2)CCC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-17(18-14(2)23-27-19(18)22-13)20(25)24-8-4-6-16(11-24)26-12-15-5-3-7-21-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3
• InChIKey: MMWDVWYYZSMNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3,6-dimethyl-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93243116
• LogD (pH = 7.4): 0.99175584
• Log P: 0.9925812
• 摩尔折射率: 100.3886 cm^3
• 极化性: 38.360516 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.14
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4