6-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 486515
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2sc(cc2)CN2CCCC2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C20H25N5S/c21-13-17-3-6-20(22-14-17)25-11-9-24(10-12-25)16-19-5-4-18(26-19)15-23-7-1-2-8-23/h3-6,14H,1-2,7-12,15-16H2
• InChIKey: JXYSJMAOZXQMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• LogD (pH = 5.5): -1.3980856
• LogD (pH = 7.4): 1.5028225
• Log P: 3.2782786
• 摩尔折射率: 107.7852 cm^3
• 极化性: 40.653767 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.11
• LOG S: -2.94
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0