2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 695491
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)C2CN(Cc3nc4c(s3)CCCC4)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c1-21-10-8-19-18(21)17(23)13-5-4-9-22(11-13)12-16-20-14-6-2-3-7-15(14)24-16/h8,10,13H,2-7,9,11-12H2,1H3
• InChIKey: DISYUIHEJFRIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.793129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.125357
• LogD (pH = 7.4): 2.4450765
• Log P: 2.5712194
• 摩尔折射率: 95.5063 cm^3
• 极化性: 36.51019 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4