1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 652523
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H32N4O3/c1-4-21-22(17(2)30-24-21)23(28)27-11-5-6-19(16-27)26-14-12-25(13-15-26)18-7-9-20(29-3)10-8-18/h7-10,19H,4-6,11-16H2,1-3H3
• InChIKey: DKIQJXMVZVADDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0238084
• LogD (pH = 7.4): 2.5170755
• Log P: 2.7320285
• 摩尔折射率: 118.982 cm^3
• 极化性: 44.421734 Å^3
• 极化表面积: 62.05 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.52
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3