2-{2-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 764656
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3nc(sc3cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N5O2S/c1-12-22-15-9-13(4-5-16(15)27-12)19(26)24-7-2-3-14(10-24)18-21-6-8-23(18)11-17(20)25/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,20,25)
• InChIKey: KJKOQKSJTQNBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.384868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22979684
• LogD (pH = 7.4): 0.8348214
• Log P: 0.85945004
• 摩尔折射率: 102.2824 cm^3
• 极化性: 40.00782 Å^3
• 极化表面积: 94.11 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: 1
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4