4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 761899
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-3-5-17(6-4-16)15-22-20(25)24-10-7-18(8-11-24)19-21-9-12-23(19)13-14-26-2/h3-6,9,12,18H,7-8,10-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: ZFOUCLFKHNKPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-(4-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Log P: 1.9960862
• 摩尔折射率: 102.6184 cm^3
• 极化性: 39.140354 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.106818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.323672
• LogD (pH = 7.4): 1.966587

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1