(5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 206403
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)12-17-18(23)22(19(24)20-17)16-8-10-21(11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)/t17-/m0/s1
• InChIKey: RLTXBGNBTNFYNF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164262313
• PubChem CID: 6572285

理论计算性质

• Acid pKa: 12.097664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42238846
• LogD (pH = 7.4): 1.3450663
• Log P: 2.3476093
• 摩尔折射率: 94.174 cm^3
• 极化性: 36.750946 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds