5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 854592
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-16-20(25-21(23-16)17-7-4-3-5-8-17)22(28)24-18-9-6-12-27(15-18)19-10-13-26(2)14-11-19/h3-5,7-8,18-19H,6,9-15H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: ODSCXPJNOHUZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.633968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6178727
• LogD (pH = 7.4): 0.043568946
• Log P: 1.5366822
• 摩尔折射率: 123.5486 cm^3
• 极化性: 43.87413 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4