1-[4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 486118
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c25-19-14-24(21(27)22-19)18-8-6-17(7-9-18)20(26)23-12-10-16(11-13-23)15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,25,27)
• InChIKey: LLGILGQSYMJSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8895398
• LogD (pH = 7.4): 1.880461
• Log P: 1.889657
• 摩尔折射率: 102.0738 cm^3
• 极化性: 38.267094 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: 1.24
• LOG S: -2.89
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3