4-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 314968
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(Cc3ccccc3)CC2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CC1C(=O)N(C)CCN1C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O3/c1-17-22(28)25(2)12-13-27(17)23(29)21-15-20(30-24-21)16-26-10-8-19(9-11-26)14-18-6-4-3-5-7-18/h3-7,15,17,19H,8-14,16H2,1-2H3
• InChIKey: MSIJTJLXZZUJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,3-dimethylpiperazin-2-one
• 别名: 4-({5-[(4-benzylpiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.661959
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04835105
• LogD (pH = 7.4): 1.7152033
• Log P: 2.1144218
• 摩尔折射率: 116.0317 cm^3
• 极化性: 43.899094 Å^3
• 极化表面积: 69.89 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: 0.24
• LOG S: -3.71
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5