1-{4-[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase编号: 443098
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C21H25N3O4/c1-15(25)16-5-7-18(8-6-16)27-14-19-12-20(22-28-19)21(26)24-11-10-23-9-3-2-4-17(23)13-24/h5-8,12,17H,2-4,9-11,13-14H2,1H3
• InChIKey: LZLGVDMLANJYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethanone
• 别名: 1-(4-{[3-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)isoxazol-5-yl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08290558
• LogD (pH = 7.4): 1.5950502
• Log P: 1.8233372
• 摩尔折射率: 105.2182 cm^3
• 极化性: 39.82856 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.48
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5