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

• ChemBase编号: 491608
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nc2c(s1)CCCC2)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N5S/c1-2-8-22-9-7-19-17(22)14-21-10-12-23(13-11-21)18-20-15-5-3-4-6-16(15)24-18/h7,9H,2-6,8,10-14H2,1H3
• InChIKey: VDHAUMBPULRXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7532973
• LogD (pH = 7.4): 3.483808
• Log P: 3.5122375
• 摩尔折射率: 99.2786 cm^3
• 极化性: 37.565956 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5