ethyl 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 453206
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1(c(nnc1)CCC(=O)NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C14H23N5O3/c1-3-22-14(21)19-8-6-11(7-9-19)16-13(20)5-4-12-17-15-10-18(12)2/h10-11H,3-9H2,1-2H3,(H,16,20)
• InChIKey: JPTCTPQWBIONKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-methyl-1,2,4-triazol-3-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.328958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2877133
• LogD (pH = 7.4): -1.2875415
• Log P: -1.2875394
• 摩尔折射率: 82.2731 cm^3
• 极化性: 30.756441 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.96
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6