1-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 371213
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-20-13-16(19-18(20)23)17(22)21-11-9-15(10-12-21)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,19,23)
• InChIKey: IQOWGEBTNNFHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.622843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.626345
• LogD (pH = 7.4): 1.6263448
• Log P: 1.626345
• 摩尔折射率: 89.2968 cm^3
• 极化性: 34.448128 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4