1-{4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 333915
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c12c(noc1CCN(C2)C1CCN(C(=O)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13(24)22-9-6-16(7-10-22)23-11-8-18-17(12-23)19(21-25-18)14-2-4-15(20)5-3-14/h2-5,16H,6-12H2,1H3
• InChIKey: SSOPNJRTDUBBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethanone
• 别名: 5-(1-acetyl-4-piperidinyl)-3-(4-chlorophenyl)-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): -0.86736554
• LogD (pH = 7.4): 0.90025544
• Log P: 1.901197
• 摩尔折射率: 98.6315 cm^3
• 极化性: 38.73756 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2