1-(4-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 617754
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(O)(CO)CCC3)cc2)CCN1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C17H23N3O4/c21-12-17(24)6-1-8-19(11-17)15(22)10-13-2-4-14(5-3-13)20-9-7-18-16(20)23/h2-5,21,24H,1,6-12H2,(H,18,23)
• InChIKey: WMOXETGUGIHWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.555713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9190852
• LogD (pH = 7.4): -0.91908544
• Log P: -0.91908514
• 摩尔折射率: 88.2499 cm^3
• 极化性: 33.957832 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.65
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4