2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 377400
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: N1(c2nccnc2)CCN(Cc2scc(c2)CN2CCCCC2)CC1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C19H27N5S/c1-2-6-22(7-3-1)14-17-12-18(25-16-17)15-23-8-10-24(11-9-23)19-13-20-4-5-21-19/h4-5,12-13,16H,1-3,6-11,14-15H2
• InChIKey: RVDCBWIMSKYCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9039606
• LogD (pH = 7.4): 1.0927888
• Log P: 2.5166392
• 摩尔折射率: 104.7236 cm^3
• 极化性: 39.76679 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.52
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5