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

• ChemBase编号: 650371
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)16-8-4-3-7-15(16)19(26)24-10-5-6-14(12-24)18-21-9-11-23(18)13-17(20)25/h3-4,7-9,11,14H,5-6,10,12-13H2,1-2H3,(H2,20,25)
• InChIKey: ZHUPFZPXWBNMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.074387595
• LogD (pH = 7.4): 0.6795726
• Log P: 0.7042032
• 摩尔折射率: 101.1996 cm^3
• 极化性: 37.773304 Å^3
• 极化表面积: 84.46 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: 3
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.44
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5