1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 656190
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(c1c2c(onc2C)nc(c1)C)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C20H23N3O2S/c1-13-12-17(18-14(2)22-25-19(18)21-13)20(24)23-10-4-3-6-15(23)8-9-16-7-5-11-26-16/h5,7,11-12,15H,3-4,6,8-10H2,1-2H3
• InChIKey: FVZOGQHBPIGUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 3,6-dimethyl-4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3479073
• LogD (pH = 7.4): 3.347909
• Log P: 3.347909
• 摩尔折射率: 102.5029 cm^3
• 极化性: 39.056477 Å^3
• 极化表面积: 59.23 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: 2.82
• LOG S: -4.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4