N-[4-chloro-3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 414761
• 分子式: C16H23ClN4O4
• 平均质量: 370.83122
• 单一同位素质量: 370.14078292
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NCC1(O)CNCCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCC1(O)CCCNC1)Cl
• InChI: InChI=1S/C16H23ClN4O4/c1-25-8-14(22)20-11-3-4-12(17)13(7-11)21-15(23)19-10-16(24)5-2-6-18-9-16/h3-4,7,18,24H,2,5-6,8-10H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: VQVVCDCKTCSBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.964196
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -3.0844808
• LogD (pH = 7.4): -2.0795565
• Log P: 0.10354804
• 摩尔折射率: 96.7331 cm^3
• 极化性: 36.365788 Å^3
• 极化表面积: 111.72 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: 5
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 6