({1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine

• ChemBase编号: 560081
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CNC)CC2)c(oc(c1)C)C
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-8-15(12(2)23-11)16(22)20-6-4-14(5-7-20)21-10-13(9-17-3)18-19-21/h8,10,14,17H,4-7,9H2,1-3H3
• InChIKey: PLCPPWVHKGNSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine
• IUPAC传统名: ({1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)(methyl)amine
• 别名: ({1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1612244
• LogD (pH = 7.4): -0.42701703
• Log P: 0.30729383
• 摩尔折射率: 99.2498 cm^3
• 极化性: 32.808693 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4