3-(2,5-dioxoimidazolidin-4-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 434105
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cccc(c1)O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c23-14-3-1-2-12(10-14)11-22-8-6-13(7-9-22)19-16(24)5-4-15-17(25)21-18(26)20-15/h1-3,10,13,15,23H,4-9,11H2,(H,19,24)(H2,20,21,25,26)
• InChIKey: INKVUSXKIWRTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[1-(3-hydroxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.233996
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.796674
• LogD (pH = 7.4): -1.0454857
• Log P: -0.6407832
• 摩尔折射率: 95.0939 cm^3
• 极化性: 36.776985 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.12
• LOG S: -1.6
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6