4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 393195
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(nc[nH]1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]cnc1C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15-18(21-14-20-15)19(24)23(17-9-11-22(2)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3,(H,20,21)
• InChIKey: JVDRAEGUWKMZDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.919175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7352657
• LogD (pH = 7.4): 0.1335412
• Log P: 1.24408
• 摩尔折射率: 97.1723 cm^3
• 极化性: 36.872192 Å^3
• 极化表面积: 52.23 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: 2.24
• LOG S: -3.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5