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

• ChemBase编号: 660217
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)Cn1c(ncc1)C
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-16-20-12-14-21(16)15-19(23)22-13-6-5-9-18(22)11-10-17-7-3-2-4-8-17/h2-4,7-8,12,14,18H,5-6,9-11,13,15H2,1H3
• InChIKey: KLXOKCKPVURGPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6844147
• LogD (pH = 7.4): 2.4693549
• Log P: 2.6877456
• 摩尔折射率: 91.8312 cm^3
• 极化性: 35.55652 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: 3.03
• LOG S: -4.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5