2-(3-methoxyphenyl)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 854516
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-11-18-16(19-12)17(21)20-9-4-3-8-15(20)13-6-5-7-14(10-13)22-2/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,18,19)
• InChIKey: LKXRRXOSVHSHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• 别名: 2-(3-methoxyphenyl)-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.229197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.136839
• LogD (pH = 7.4): 2.1385338
• Log P: 2.1386182
• 摩尔折射率: 84.8413 cm^3
• 极化性: 32.341106 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2