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

• ChemBase编号: 401368
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)16-5-3-15(4-6-16)19(26)23-10-7-14(8-11-23)18-21-9-12-24(18)13-17(20)25/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3,(H2,20,25)
• InChIKey: ZZODWMPTSAJBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.627071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09928971
• LogD (pH = 7.4): 0.52212554
• Log P: 0.54829574
• 摩尔折射率: 101.3536 cm^3
• 极化性: 37.771465 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: -0.32
• LOG S: -2.83
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5