4-(4-ethoxy-3-methylphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 842429
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H29N3O2/c1-3-26-19-10-9-17(14-16(19)2)6-4-8-20(25)24-13-5-7-18(15-24)21-22-11-12-23-21/h9-12,14,18H,3-8,13,15H2,1-2H3,(H,22,23)
• InChIKey: HLVDVAXJLJFYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.527282
• LogD (pH = 7.4): 3.2405767
• Log P: 3.2833033
• 摩尔折射率: 103.4739 cm^3
• 极化性: 39.911953 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7