1-[1-(1-methyl-1H-imidazole-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 594660
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-14(22)18(15-6-4-3-5-7-15)8-10-21(11-9-18)17(23)16-12-19-13-20(16)2/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: KDPFODXOXHHSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-imidazole-5-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3-methylimidazole-4-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.278125
• LogD (pH = 7.4): 1.387238
• Log P: 1.3889998
• 摩尔折射率: 89.1878 cm^3
• 极化性: 33.571636 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3