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

• ChemBase编号: 393175
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Nc2c(C(=O)OC)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-18(25)15-4-2-3-5-16(15)20-19(26)23-10-8-14(9-11-23)24-12-17(21-22-24)13-6-7-13/h2-5,12-14H,6-11H2,1H3,(H,20,26)
• InChIKey: OWUWRTBMIHPJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7462687
• LogD (pH = 7.4): 2.7462568
• Log P: 2.7462728
• 摩尔折射率: 112.1885 cm^3
• 极化性: 37.694202 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5