3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 702169
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(onc(c1)C)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-19-17-22(29-24-19)18-25-11-9-20(10-12-25)7-8-23(28)27-15-13-26(14-16-27)21-5-3-2-4-6-21/h2-6,17,20H,7-16,18H2,1H3
• InChIKey: SYSPPFLNBWXCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3045369
• LogD (pH = 7.4): 1.4709042
• Log P: 2.4154894
• 摩尔折射率: 116.2339 cm^3
• 极化性: 44.021748 Å^3
• 极化表面积: 52.82 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: 1.74
• LOG S: -3.58
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6