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

• ChemBase编号: 692463
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(N(C)C)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)16-7-3-5-14(11-16)19(26)24-9-4-6-15(12-24)18-21-8-10-23(18)13-17(20)25/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3,(H2,20,25)
• InChIKey: GZWZVJFMPSXVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06742428
• LogD (pH = 7.4): 0.6794841
• Log P: 0.7042032
• 摩尔折射率: 101.1996 cm^3
• 极化性: 37.77218 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: -0.48
• LOG S: -2.69
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5