({5-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 333465
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cocc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1cocc1)C
• InChI: InChI=1S/C16H25N5O/c1-19(2)11-15-17-18-16(20(15)3)14-5-4-7-21(10-14)9-13-6-8-22-12-13/h6,8,12,14H,4-5,7,9-11H2,1-3H3
• InChIKey: RGZWURYFACHYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(3-furylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0948296
• LogD (pH = 7.4): -0.3192054
• Log P: 0.7628801
• 摩尔折射率: 89.1344 cm^3
• 极化性: 33.297962 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: 0.92
• LOG S: -1.19
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5