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

• ChemBase编号: 504443
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-22(27-23(25-18)20-11-6-3-7-12-20)24(29)26-21-13-8-15-28(17-21)16-14-19-9-4-2-5-10-19/h2-7,9-12,21H,8,13-17H2,1H3,(H,25,27)(H,26,29)
• InChIKey: BFIRMVFIOHDSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.37593
• LogD (pH = 7.4): 3.1534019
• Log P: 3.8986354
• 摩尔折射率: 127.4651 cm^3
• 极化性: 45.246365 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6