methyl 2-chloro-5-{[4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 681904
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: C(=O)(N1CCC(CC1)CO)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: OCC1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)OC)Cl
• InChI: InChI=1S/C15H19ClN2O4/c1-22-14(20)12-8-11(2-3-13(12)16)17-15(21)18-6-4-10(9-19)5-7-18/h2-3,8,10,19H,4-7,9H2,1H3,(H,17,21)
• InChIKey: UQXJSHUQWRNMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-[4-(hydroxymethyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 2-chloro-5-({[4-(hydroxymethyl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.045471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7109448
• LogD (pH = 7.4): 1.7109438
• Log P: 1.7109448
• 摩尔折射率: 84.7635 cm^3
• 极化性: 31.84264 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4