1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 598504
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H31N5O2/c1-3-20-23-22(29-24-20)19-8-5-10-27(19)21(28)9-11-25-12-14-26(15-13-25)18-7-4-6-17(2)16-18/h4,6-7,16,19H,3,5,8-15H2,1-2H3/t19-/m0/s1
• InChIKey: SEZHWQWVOXBOPJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9336209
• LogD (pH = 7.4): 2.693884
• Log P: 3.3203921
• 摩尔折射率: 115.0708 cm^3
• 极化性: 43.078896 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: 2.17
• LOG S: -3.95
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6