1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 324752
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(c3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O3/c1-22-11-8-20-17(22)13-6-9-23(10-7-13)18(26)14-2-4-15(5-3-14)24-12-16(25)21-19(24)27/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,21,25,27)
• InChIKey: HAUJOQZCWOGZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.065299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46862784
• LogD (pH = 7.4): 0.18555
• Log P: 0.22737943
• 摩尔折射率: 98.6806 cm^3
• 极化性: 37.063488 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3