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

• ChemBase编号: 759171
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)c(oc(c1)C)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-5-8-17-13-23(21-20-17)12-16-7-6-9-22(11-16)19(24)18-10-14(2)25-15(18)3/h10,13,16H,4-9,11-12H2,1-3H3
• InChIKey: JDVBHMPHHZJEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.890669
• LogD (pH = 7.4): 2.8906739
• Log P: 2.8906739
• 摩尔折射率: 109.6636 cm^3
• 极化性: 36.713318 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.93
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6