3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 845508
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(CC(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H34N4O3/c1-19-23(20(2)32-26-19)18-25(31)28-12-10-21(11-13-28)8-9-24(30)29-16-14-27(15-17-29)22-6-4-3-5-7-22/h3-7,21H,8-18H2,1-2H3
• InChIKey: ASGWCDMXTQILNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0281162
• LogD (pH = 7.4): 2.031764
• Log P: 2.0318105
• 摩尔折射率: 125.8866 cm^3
• 极化性: 47.320267 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.43
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6