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

• ChemBase编号: 745441
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)C(=O)CCc1oc(nn1)C1CCCCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-25-14-15-26(19(16-25)17-8-4-2-5-9-17)21(27)13-12-20-23-24-22(28-20)18-10-6-3-7-11-18/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3/t19-/m1/s1
• InChIKey: TVQWJTQHZUBCCX-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
• 别名: (2S)-1-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88246113
• LogD (pH = 7.4): 2.259653
• Log P: 2.4109492
• 摩尔折射率: 109.909 cm^3
• 极化性: 42.007263 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5