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

• ChemBase编号: 487767
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2oc(c(c2)C)C)CCC1)C
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H33N5O/c1-16-12-19(27-17(16)2)14-26-11-7-8-18(13-26)21-23-22-20(24(21)3)15-25-9-5-4-6-10-25/h12,18H,4-11,13-15H2,1-3H3
• InChIKey: CFVOMMLKZISOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1744015
• LogD (pH = 7.4): 0.85519505
• Log P: 2.2462301
• 摩尔折射率: 111.3448 cm^3
• 极化性: 41.62125 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 3.1
• LOG S: -3.55
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5