2-(2-methyl-1H-imidazol-1-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 665893
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(ncc1)C)CC(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-16-20-11-14-22(16)15-19(23)21-12-9-18(10-13-21)8-7-17-5-3-2-4-6-17/h2-6,11,14,18H,7-10,12-13,15H2,1H3
• InChIKey: IMHGBHKPCBVXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2-methyl-1H-imidazol-1-yl)acetyl]-4-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4769049
• LogD (pH = 7.4): 2.2618449
• Log P: 2.480236
• 摩尔折射率: 92.038 cm^3
• 极化性: 35.479942 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5