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

• ChemBase编号: 704205
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ccc(N3CCOCC3)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c22-19(27)15-25-9-7-23-20(25)17-2-1-8-26(14-17)21(28)16-3-5-18(6-4-16)24-10-12-29-13-11-24/h3-7,9,17H,1-2,8,10-15H2,(H2,22,27)
• InChIKey: JONILINXQNJKRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14377919
• LogD (pH = 7.4): 0.46107632
• Log P: 0.48570275
• 摩尔折射率: 110.2741 cm^3
• 极化性: 41.436653 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.35
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5