1-{5-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 739390
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Cc3ccccc3)(CO)CCC2)ccc1C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-18-8-9-20(14-21(18)27-13-11-25-23(27)30)22(29)26-12-5-10-24(16-26,17-28)15-19-6-3-2-4-7-19/h2-4,6-9,14,28H,5,10-13,15-17H2,1H3,(H,25,30)
• InChIKey: DWOPVNRQOUCJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-benzyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.946168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4959826
• LogD (pH = 7.4): 2.495983
• Log P: 2.495983
• 摩尔折射率: 117.0367 cm^3
• 极化性: 44.427208 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -5.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5