4-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 560543
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCC1(O)CNCCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C18H28N4O4/c1-13-10-14(16(23)20-8-9-26-2)4-5-15(13)22-17(24)21-12-18(25)6-3-7-19-11-18/h4-5,10,19,25H,3,6-9,11-12H2,1-2H3,(H,20,23)(H2,21,22,24)
• InChIKey: VRYJLVMIZBBOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039829
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -3.2113595
• LogD (pH = 7.4): -2.2064767
• Log P: -0.023323221
• 摩尔折射率: 100.6717 cm^3
• 极化性: 37.825603 Å^3
• 极化表面积: 111.72 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: 5
• 质子供体: 5
• Log P: 0.04
• LOG S: -3.2
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 7