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

• ChemBase编号: 834829
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(CC(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C23H31N5O3/c1-18-21(25-31-24-18)17-23(30)27-11-9-19(10-12-27)7-8-22(29)28-15-13-26(14-16-28)20-5-3-2-4-6-20/h2-6,19H,7-17H2,1H3
• InChIKey: HMSHVOIWFJHLNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4387527
• LogD (pH = 7.4): 1.4423534
• Log P: 1.4423995
• 摩尔折射率: 119.2935 cm^3
• 极化性: 44.709263 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6