3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 755937
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCNC1=O
• InChI: InChI=1S/C19H28N4O3/c1-15-4-2-5-16(12-15)13-23-9-3-6-19(26,17(23)24)14-20-7-10-22-11-8-21-18(22)25/h2,4-5,12,20,26H,3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: GKSOPVUAEQFHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.430205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7276478
• LogD (pH = 7.4): -1.0823877
• Log P: 0.13116299
• 摩尔折射率: 99.4854 cm^3
• 极化性: 38.446564 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.18
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7