1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 857144
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(CC1)OCc1cnccc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-20-15(17(24)21(2)18(20)25)10-16(23)22-8-5-14(6-9-22)26-12-13-4-3-7-19-11-13/h3-4,7,11,14-15H,5-6,8-10,12H2,1-2H3
• InChIKey: ITJMYDGKVJNHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.185013
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0276688
• LogD (pH = 7.4): -0.96834517
• Log P: -0.9675197
• 摩尔折射率: 93.9156 cm^3
• 极化性: 36.299408 Å^3
• 极化表面积: 83.05 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: 0
• Log P: -1.07
• LOG S: -0.92
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5