2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 501184
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(NC(=O)C)ccc2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-13(25)22-16-6-2-4-14(10-16)19(27)24-8-3-5-15(11-24)18-21-7-9-23(18)12-17(20)26/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3,(H2,20,26)(H,22,25)
• InChIKey: BHILTQGGEITYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-acetamidobenzoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[3-(acetylamino)benzoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.972984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.795611
• LogD (pH = 7.4): -0.19075681
• Log P: -0.16613029
• 摩尔折射率: 101.634 cm^3
• 极化性: 37.858864 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.95
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5