6-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,3-benzothiazole

• ChemBase编号: 683786
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H20N4OS/c1-12-5-6-14-15(10-12)24-18(20-14)22-8-3-4-13(11-22)16(23)17-19-7-9-21(17)2/h5-7,9-10,13H,3-4,8,11H2,1-2H3
• InChIKey: GQUAQZPDXLSFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 6-methyl-2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-1,3-benzothiazole
• 别名: [1-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.556581
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8685784
• LogD (pH = 7.4): 3.8849814
• Log P: 3.885195
• 摩尔折射率: 95.4455 cm^3
• 极化性: 37.05947 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3