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

• ChemBase编号: 667699
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-19(27)15-25-13-9-23-20(25)16-6-5-12-26(14-16)21(28)17-7-1-2-8-18(17)24-10-3-4-11-24/h1-2,7-9,13,16H,3-6,10-12,14-15H2,(H2,22,27)
• InChIKey: XWWGVOYKBKIGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.461561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48004115
• LogD (pH = 7.4): 1.0853682
• Log P: 1.1100007
• 摩尔折射率: 108.7406 cm^3
• 极化性: 40.725666 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: -0.68
• LOG S: -2.71
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5