1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 355229
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1([C@H](CN(CC1)C)C(C)C)C(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18(2)22-17-28(3)15-16-29(22)24(30)14-13-23-26-27-25(31-23)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1
• InChIKey: NRMBCYGOFKKERB-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: (2S)-1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1992569
• LogD (pH = 7.4): 2.9002533
• Log P: 3.366208
• 摩尔折射率: 133.6355 cm^3
• 极化性: 48.95855 Å^3
• 极化表面积: 62.47 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: 3.23
• LOG S: -4.61
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5