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

• ChemBase编号: 627450
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1cc2scnc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H22N4OS/c1-22-11-9-20-18(22)8-6-15-4-2-3-10-23(15)19(24)14-5-7-16-17(12-14)25-13-21-16/h5,7,9,11-13,15H,2-4,6,8,10H2,1H3
• InChIKey: BFNCLSAFPCJRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0165915
• LogD (pH = 7.4): 2.7115839
• Log P: 2.750117
• 摩尔折射率: 99.0582 cm^3
• 极化性: 38.78782 Å^3
• 极化表面积: 51.02 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: 1.13
• LOG S: -2.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4