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

• ChemBase编号: 455837
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(noc2CCN(C(=O)C(N2CCC(CC2)C)C)C1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-8-11-23(12-9-15)16(2)21(25)24-13-10-19-18(14-24)20(22-26-19)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3
• InChIKey: YKMPWZCRCMYZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperidin-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(4-methylpiperidin-1-yl)propanoyl]-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): 0.30472824
• LogD (pH = 7.4): 2.0769138
• Log P: 2.867994
• 摩尔折射率: 102.9891 cm^3
• 极化性: 40.643406 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3