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

• ChemBase编号: 493452
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C20H25N5O3/c26-19(28-17-5-1-2-6-17)14-7-9-16(10-8-14)23-20(27)25-11-3-4-15(12-25)18-21-13-22-24-18/h7-10,13,15,17H,1-6,11-12H2,(H,23,27)(H,21,22,24)
• InChIKey: SXMDSOPWMQVQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.152464
• LogD (pH = 7.4): 2.1513429
• Log P: 2.1526942
• 摩尔折射率: 107.0835 cm^3
• 极化性: 39.60415 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5