1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 457797
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c(ncc1)CC)CCN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: CCc1nccn1CCN1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H29N3O2/c1-3-23-25-10-12-27(23)14-13-26-11-4-5-21(17-26)24(28)20-7-6-19-16-22(29-2)9-8-18(19)15-20/h6-10,12,15-16,21H,3-5,11,13-14,17H2,1-2H3
• InChIKey: GVCHYDFSCKJXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-[2-(2-ethylimidazol-1-yl)ethyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.424915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36131984
• LogD (pH = 7.4): 2.6133106
• Log P: 3.7357595
• 摩尔折射率: 115.9546 cm^3
• 极化性: 45.896152 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7