1-{4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 792392
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(c3cc(ccc3)C)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-4-2-5-17(12-15)18-6-3-11-24(13-18)21(27)16-7-9-19(10-8-16)25-14-20(26)23-22(25)28/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,23,26,28)
• InChIKey: ULJSEHVJCLXVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5918536
• LogD (pH = 7.4): 2.5827749
• Log P: 2.5919707
• 摩尔折射率: 106.342 cm^3
• 极化性: 40.200836 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: 1.84
• LOG S: -3.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3