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

• ChemBase编号: 853665
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c2c(nc(c1)C1CC1)onc2C)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-13-19-15(12-17(14-8-9-14)23-20(19)27-24-13)21(26)25-11-5-3-7-18(25)16-6-2-4-10-22-16/h2,4,6,10,12,14,18H,3,5,7-9,11H2,1H3
• InChIKey: SYCPCQGSOAYIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4833179
• LogD (pH = 7.4): 2.4974
• Log P: 2.4975827
• 摩尔折射率: 100.8982 cm^3
• 极化性: 38.768215 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3