1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 378727
• 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(c3ccccc3)(CCC2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-22(17-6-3-2-4-7-17)12-5-13-24(15-22)20(27)16-8-10-18(11-9-16)25-14-19(26)23-21(25)28/h2-4,6-11H,5,12-15H2,1H3,(H,23,26,28)
• InChIKey: NNWZBEBLXYHDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]phenyl}imidazolidine-2,4-dione

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): 2.456433
• LogD (pH = 7.4): 2.4473543
• Log P: 2.4565504
• 摩尔折射率: 105.6989 cm^3
• 极化性: 40.27677 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: 1.92
• LOG S: -3.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3