methyl 2-chloro-4-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzoate

• ChemBase编号: 861124
• 分子式: C17H24ClN3O4
• 平均质量: 369.84316
• 单一同位素质量: 369.14553394
• SMILES: c1(c(cc(NC(=O)NCCN2C(CO)CCCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C17H24ClN3O4/c1-25-16(23)14-6-5-12(10-15(14)18)20-17(24)19-7-9-21-8-3-2-4-13(21)11-22/h5-6,10,13,22H,2-4,7-9,11H2,1H3,(H2,19,20,24)
• InChIKey: BUMHDROKWIRPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 2-chloro-4-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzoate
• 别名: methyl 2-chloro-4-{[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.61389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67498344
• LogD (pH = 7.4): 1.0990628
• Log P: 1.9472841
• 摩尔折射率: 97.4481 cm^3
• 极化性: 37.032722 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 3.37
• LOG S: -4.77
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7