3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 324183
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c12c(CN3CCC(CCC(=O)N4CCN(CC4)c4ccccc4)CC3)cccc1non2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C25H31N5O2/c31-24(30-17-15-29(16-18-30)22-6-2-1-3-7-22)10-9-20-11-13-28(14-12-20)19-21-5-4-8-23-25(21)27-32-26-23/h1-8,20H,9-19H2
• InChIKey: VCPBJJFJQGZAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 4-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1266687
• LogD (pH = 7.4): 1.7058156
• Log P: 3.3495953
• 摩尔折射率: 126.3997 cm^3
• 极化性: 48.92559 Å^3
• 极化表面积: 65.71 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: 2.74
• LOG S: -3.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6