5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 501968
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(CC1)OCc1ccccc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H25N3O4/c1-20-16(18(24)21(2)19(20)25)12-17(23)22-10-8-15(9-11-22)26-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3
• InChIKey: BTQSMZIUGXYGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.185013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25015265
• LogD (pH = 7.4): 0.25015265
• Log P: 0.25015274
• 摩尔折射率: 96.0725 cm^3
• 极化性: 37.164715 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5