2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase编号: 743441
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: c1(nc2c(s1)cccc2)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N5S/c1-2-6-19-18(5-1)24-21(27-19)26-12-3-4-17(15-26)20-23-11-13-25(20)14-16-7-9-22-10-8-16/h1-2,5-11,13,17H,3-4,12,14-15H2
• InChIKey: SJACHAWAAAYJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole
• 别名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.878541
• LogD (pH = 7.4): 3.9571602
• Log P: 4.066447
• 摩尔折射率: 107.4207 cm^3
• 极化性: 42.017757 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4