1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 495149
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCCn1ccnc1C
• InChI: InChI=1S/C19H23N5OS/c1-15-20-8-10-22(15)9-4-7-18(25)23-11-13-24(14-12-23)19-21-16-5-2-3-6-17(16)26-19/h2-3,5-6,8,10H,4,7,9,11-14H2,1H3
• InChIKey: GSKDMHOCGJMRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 2-{4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3949367
• LogD (pH = 7.4): 2.1632266
• Log P: 2.4082992
• 摩尔折射率: 102.5974 cm^3
• 极化性: 40.13242 Å^3
• 极化表面积: 54.26 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: 1.43
• LOG S: -3.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5