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

• ChemBase编号: 582239
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)18-8-5-16(6-9-18)7-10-20(28)25-12-3-4-17(14-25)21-23-11-13-26(21)15-19(22)27/h5-6,8-9,11,13,17H,3-4,7,10,12,14-15H2,1-2H3,(H2,22,27)
• InChIKey: HWEIDWBLZOGTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39760435
• LogD (pH = 7.4): 1.1028676
• Log P: 1.1289372
• 摩尔折射率: 109.852 cm^3
• 极化性: 41.66363 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7