1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 524558
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H23N5O2S/c1-12-19-16(20-24-12)11-21-7-9-22(10-8-21)17(23)15-5-4-14(25-15)13-3-2-6-18-13/h4-5,13,18H,2-3,6-11H2,1H3
• InChIKey: HKUBQHWMKZWTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9566243
• LogD (pH = 7.4): -0.7088447
• Log P: 1.3185545
• 摩尔折射率: 97.2932 cm^3
• 极化性: 36.524117 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4