3-({4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 747052
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C21H23N3O2S/c22-14-16-3-1-4-17(13-16)15-23-8-10-24(11-9-23)21(25)20-7-6-19(27-20)18-5-2-12-26-18/h1,3-4,6-7,13,18H,2,5,8-12,15H2
• InChIKey: SCOVYBJVKSAGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 3-[(4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1-piperazinyl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5657623
• LogD (pH = 7.4): 3.0731308
• Log P: 3.0855892
• 摩尔折射率: 106.7664 cm^3
• 极化性: 40.58984 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.61
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4