3-(2-oxo-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 738274
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(=O)CN(Cc2sc(cc2)CN2CCCC2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H24N4OS/c22-13-17-4-3-5-18(12-17)25-11-10-24(16-21(25)26)15-20-7-6-19(27-20)14-23-8-1-2-9-23/h3-7,12H,1-2,8-11,14-16H2
• InChIKey: JZHNJAIYZBNLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 3-(2-oxo-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile
• 别名: 3-(2-oxo-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1-piperazinyl)benzonitrile

理论计算性质

JChem

• 摩尔折射率: 108.5888 cm^3
• 极化性: 41.606846 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.528742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67791474
• LogD (pH = 7.4): 1.1264074
• Log P: 2.7680802

Provided by Chembridge

• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.01