1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 565683
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(CCN(C(=O)CCCn2cncc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C20H25N3O2/c1-17(24)20(18-6-3-2-4-7-18)9-13-23(14-10-20)19(25)8-5-12-22-15-11-21-16-22/h2-4,6-7,11,15-16H,5,8-10,12-14H2,1H3
• InChIKey: HQDVRZRUXILMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-4-(imidazol-1-yl)butan-1-one
• 别名: 1-{1-[4-(1H-imidazol-1-yl)butanoyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2822086
• LogD (pH = 7.4): 1.7463748
• Log P: 1.815073
• 摩尔折射率: 97.5931 cm^3
• 极化性: 37.542328 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6