2-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 621130
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)17-7-5-15(6-8-17)12-19(27)24-10-3-4-16(13-24)20-22-9-11-25(20)14-18(21)26/h5-9,11,16H,3-4,10,12-14H2,1-2H3,(H2,21,26)
• InChIKey: OMOKITQRQAZVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[4-(dimethylamino)phenyl]acetyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[4-(dimethylamino)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.752064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.039424457
• LogD (pH = 7.4): 0.65841764
• Log P: 0.6843686
• 摩尔折射率: 105.251 cm^3
• 极化性: 39.823284 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6