2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 633457
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(sc2c1CCCC2)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(14-5-3-7-18-14)21-10-8-20(9-11-21)12-16-19-13-4-1-2-6-15(13)23-16/h3,5,7,18H,1-2,4,6,8-12H2
• InChIKey: CFEVTZSOJQBMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6820202
• LogD (pH = 7.4): 2.0265265
• Log P: 2.033285
• 摩尔折射率: 91.7607 cm^3
• 极化性: 34.736893 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3