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

• ChemBase编号: 535666
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc2c(s1)CCCC2)N1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c1-23-17-14(5-4-8-19-17)13-21-9-11-22(12-10-21)18-20-15-6-2-3-7-16(15)24-18/h4-5,8H,2-3,6-7,9-13H2,1H3
• InChIKey: ZUFBIGGFYFBQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.587572
• LogD (pH = 7.4): 3.6162992
• Log P: 3.6736486
• 摩尔折射率: 97.4473 cm^3
• 极化性: 36.932556 Å^3
• 极化表面积: 41.49 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: 3.15
• LOG S: -3.39
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4