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

• ChemBase编号: 851007
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-16-8-13-27-19(16)20(26)24-11-6-18(7-12-24)25-15-17(21-22-25)14-23-9-4-2-3-5-10-23/h8,13,15,18H,2-7,9-12,14H2,1H3
• InChIKey: GCZHQBZDHJMHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane
• IUPAC传统名: 1-({1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)azepane
• 别名: 1-({1-[1-(3-methyl-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): -0.08628089
• LogD (pH = 7.4): 1.5948213
• Log P: 2.0195763
• 摩尔折射率: 115.9068 cm^3
• 极化性: 39.504906 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: 1.21
• LOG S: -2.94
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4