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

• ChemBase编号: 824588
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(CN3CCOCC3)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c25-18-14-24(20(27)21-18)16-6-4-15(5-7-16)19(26)23-8-2-1-3-17(23)13-22-9-11-28-12-10-22/h4-7,17H,1-3,8-14H2,(H,21,25,27)
• InChIKey: AFFYQVVSDIDRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76091045
• LogD (pH = 7.4): 0.35566825
• Log P: 0.43968374
• 摩尔折射率: 103.498 cm^3
• 极化性: 39.588066 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.62
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4