N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 836927
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-18-24(28-25(27-18)19-9-4-3-5-10-19)26(31)29(2)22-13-8-14-30(17-22)23-15-20-11-6-7-12-21(20)16-23/h3-7,9-12,22-23H,8,13-17H2,1-2H3,(H,27,28)
• InChIKey: RXPFPCXQDPJBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.119087 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.576682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3345782
• LogD (pH = 7.4): 3.0448303
• Log P: 4.249648
• 摩尔折射率: 135.3416 cm^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.24