2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 727882
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(CC(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C23H32N4O2/c1-17-7-4-5-9-22(17)26-13-11-25(12-14-26)20-8-6-10-27(16-20)23(28)15-21-18(2)24-29-19(21)3/h4-5,7,9,20H,6,8,10-16H2,1-3H3
• InChIKey: LTYXNFCUCAXSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5571678
• LogD (pH = 7.4): 2.2449813
• Log P: 2.6827507
• 摩尔折射率: 116.9845 cm^3
• 极化性: 43.867428 Å^3
• 极化表面积: 52.82 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: 3.15
• LOG S: -3.85
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4