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

• ChemBase编号: 328784
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3CCCCCC3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(c1oc(cc1C)C)N1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-16-13-17(2)28-20(16)21(27)25-11-7-19(8-12-25)26-15-18(22-23-26)14-24-9-5-3-4-6-10-24/h13,15,19H,3-12,14H2,1-2H3
• InChIKey: SLHXXCBLBBHWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11328042
• LogD (pH = 7.4): 1.7943826
• Log P: 2.2191377
• 摩尔折射率: 121.0565 cm^3
• 极化性: 41.26726 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.71
• LOG S: -3.47
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4