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

• ChemBase编号: 843196
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCNC1=O
• InChI: InChI=1S/C19H28N4O4/c1-27-16-5-2-4-15(12-16)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: XWQBOACESYBMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-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: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3987403
• LogD (pH = 7.4): -1.7534804
• Log P: -0.5399297
• 摩尔折射率: 100.9074 cm^3
• 极化性: 39.221508 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.13
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 8