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

• ChemBase编号: 763574
• 分子式: C16H27N5O4
• 平均质量: 353.41668
• 单一同位素质量: 353.20630437
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)NC(C(=O)OCC)C)CC1)C
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCC(CC1)Cc1nnc(n1C)CO)C
• InChI: InChI=1S/C16H27N5O4/c1-4-25-15(23)11(2)17-16(24)21-7-5-12(6-8-21)9-13-18-19-14(10-22)20(13)3/h11-12,22H,4-10H2,1-3H3,(H,17,24)
• InChIKey: WYVMWSFGGQYFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1117193
• LogD (pH = 7.4): -1.1114206
• Log P: -1.1114167
• 摩尔折射率: 92.9515 cm^3
• 极化性: 35.004864 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.48
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7