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

• ChemBase编号: 423828
• 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)N2CC(Cn3cncc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-24(19(27)21-17)16-5-3-15(4-6-16)18(26)23-8-1-2-14(11-23)10-22-9-7-20-13-22/h3-7,9,13-14H,1-2,8,10-12H2,(H,21,25,27)
• InChIKey: GQCSTQKOIAOEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.06678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38605398
• LogD (pH = 7.4): 0.06907844
• Log P: 0.14665247
• 摩尔折射率: 98.6839 cm^3
• 极化性: 37.141815 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.44
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4