2-methoxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 362187
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-20-13-10-19-17(20)15-8-11-21(12-9-15)18(22)16(23-2)14-6-4-3-5-7-14/h3-7,10,13,15-16H,8-9,11-12H2,1-2H3
• InChIKey: ZKXIVXURUCXYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 1-[methoxy(phenyl)acetyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9814545
• LogD (pH = 7.4): 1.6447111
• Log P: 1.6773446
• 摩尔折射率: 89.159 cm^3
• 极化性: 34.394127 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4