1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 664243
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H26N4O4/c1-21(2)8-13-7-14(12-24)10-22(9-13)18(26)15-3-5-16(6-4-15)23-11-17(25)20-19(23)27/h3-6,13-14,24H,7-12H2,1-2H3,(H,20,25,27)/t13-,14+/m1/s1
• InChIKey: DIOXFXGNUWDETK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.93138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1547127
• LogD (pH = 7.4): -2.8716304
• Log P: -1.6584847
• 摩尔折射率: 101.064 cm^3
• 极化性: 38.401978 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: -1.83
• LOG S: -2.0
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5