methyl 3-chloro-4-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 453650
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c(cc(C(=O)OC)cc2)Cl)CC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H20ClN5O3/c1-10-19-15(22-21-10)11-5-7-23(8-6-11)17(25)20-14-4-3-12(9-13(14)18)16(24)26-2/h3-4,9,11H,5-8H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: VCHGTJXDKVAPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 3-chloro-4-({[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 9.135609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7258615
• LogD (pH = 7.4): 2.718382
• Log P: 2.7260697
• 摩尔折射率: 99.944 cm^3
• 极化性: 36.675148 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4