5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 852234
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1(O)CNCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C17H26N4O4/c1-21(2)15(22)13-9-12(5-6-14(13)25-3)20-16(23)19-11-17(24)7-4-8-18-10-17/h5-6,9,18,24H,4,7-8,10-11H2,1-3H3,(H2,19,20,23)
• InChIKey: FLCGWSPCNJOUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.608632
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.6118011
• LogD (pH = 7.4): -2.6069212
• Log P: -0.4237643
• 摩尔折射率: 95.9469 cm^3
• 极化性: 36.05207 Å^3
• 极化表面积: 102.93 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: 4
• Log P: -0.94
• LOG S: -2.26
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5