2-methoxyethyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 533894
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)OCCOC)CCC1)C
• Canonical SMILES: COCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H31N5O3/c1-21-16(14-22-8-4-3-5-9-22)19-20-17(21)15-7-6-10-23(13-15)18(24)26-12-11-25-2/h15H,3-14H2,1-2H3
• InChIKey: LKRFGJPRKZGMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8627602
• LogD (pH = 7.4): 0.42921287
• Log P: 0.54773754
• 摩尔折射率: 101.0887 cm^3
• 极化性: 38.34736 Å^3
• 极化表面积: 72.72 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: 0
• Log P: 1.05
• LOG S: -1.75
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7