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

• ChemBase编号: 323503
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H28N4O3/c1-16(2)17-5-9-19(10-6-17)25-20-4-3-13-27(14-20)23(30)18-7-11-21(12-8-18)28-15-22(29)26-24(28)31/h5-12,16,20,25H,3-4,13-15H2,1-2H3,(H,26,29,31)
• InChIKey: HMCQHIXNZFPPCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6138785
• LogD (pH = 7.4): 2.7038624
• Log P: 2.7144792
• 摩尔折射率: 120.277 cm^3
• 极化性: 45.025494 Å^3
• 极化表面积: 81.75 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: 3.12
• LOG S: -5.46
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4