1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine

• ChemBase编号: 500456
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-18-21-19(27-22-18)17-5-4-10-25(17)20(26)15-6-8-16(9-7-15)24-13-11-23(2)12-14-24/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m0/s1
• InChIKey: VZXYQPVPPYCGDX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine
• 别名: 1-(4-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42732462
• LogD (pH = 7.4): 2.155804
• Log P: 2.6752107
• 摩尔折射率: 106.5018 cm^3
• 极化性: 39.261112 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4