1-(3-methylpiperidin-1-yl)-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 746250
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(noc1CCN(C2)CCC(=O)N1CC(CCC1)C)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-6-5-11-24(14-16)20(25)10-13-23-12-9-19-18(15-23)21(22-26-19)17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: VCORBWRYNBNADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.115649655
• LogD (pH = 7.4): 1.6553178
• Log P: 2.6141963
• 摩尔折射率: 103.1176 cm^3
• 极化性: 40.564934 Å^3
• 极化表面积: 49.58 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: 2.9
• LOG S: -4.25
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4