4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one

• ChemBase编号: 719486
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-13(22)18(14-6-4-3-5-7-14)8-10-21(11-9-18)16(23)15-12-20(2)17(24)19-15/h3-7,15H,8-12H2,1-2H3,(H,19,24)
• InChIKey: JADDLVLIDAKZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one
• IUPAC传统名: 4-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methylimidazolidin-2-one
• 别名: 4-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.525732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55857295
• LogD (pH = 7.4): 0.55857265
• Log P: 0.55857295
• 摩尔折射率: 89.8382 cm^3
• 极化性: 34.613155 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.06
• LOG S: -2.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3