2-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 688989
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ccc(N(CCO)C)cc2)CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C20H27N5O3/c1-23(11-12-26)17-6-4-15(5-7-17)20(28)25-9-2-3-16(13-25)19-22-8-10-24(19)14-18(21)27/h4-8,10,16,26H,2-3,9,11-14H2,1H3,(H2,21,27)
• InChIKey: YEGPYTDMFIEHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.244617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6154731
• LogD (pH = 7.4): -0.010526414
• Log P: 0.014101191
• 摩尔折射率: 107.4919 cm^3
• 极化性: 40.250565 Å^3
• 极化表面积: 104.69 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: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.44
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 7