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

• ChemBase编号: 668950
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(CCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-21-16-26(23(29)24-21)20-12-10-19(11-13-20)22(28)25-14-4-7-18(15-25)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-13,18H,4,7-9,14-16H2,(H,24,27,29)
• InChIKey: BNLWNLARTKMZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-phenylethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(2-phenylethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(2-phenylethyl)-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): 2.9675696
• LogD (pH = 7.4): 2.9584908
• Log P: 2.9676867
• 摩尔折射率: 110.5028 cm^3
• 极化性: 42.04224 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.29
• LOG S: -4.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5