6-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase编号: 548002
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N4S/c1-13-5-6-16-17(10-13)23-18(20-16)22-8-3-4-15(12-22)11-21-9-7-19-14(21)2/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3
• InChIKey: LXZGCGOFMANZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 6-methyl-2-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-1,3-benzothiazole
• 别名: 6-methyl-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.946156
• LogD (pH = 7.4): 3.715322
• Log P: 3.9594977
• 摩尔折射率: 94.6042 cm^3
• 极化性: 36.925407 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3