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

• ChemBase编号: 379651
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2oc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-8-9-18(26-16)14-25-12-6-7-17(13-25)20-22-21-19(23(20)2)15-24-10-4-3-5-11-24/h8-9,17H,3-7,10-15H2,1-2H3
• InChIKey: JDFWYADUUXXKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 1-[(5-methyl-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): -2.627288
• LogD (pH = 7.4): 0.4203472
• Log P: 1.7328086
• 摩尔折射率: 106.3036 cm^3
• 极化性: 39.85838 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: 2.64
• LOG S: -3.05
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5