4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine

• ChemBase编号: 417206
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)CCC)CC1)Cn1cncc1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H28N6O/c1-3-4-17-5-6-18(27-17)13-25-10-7-16(8-11-25)20-23-22-19(24(20)2)14-26-12-9-21-15-26/h5-6,9,12,15-16H,3-4,7-8,10-11,13-14H2,1-2H3
• InChIKey: VCZMQGJKUBAVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(5-propylfuran-2-yl)methyl]piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-propyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6634727
• LogD (pH = 7.4): 0.5720223
• Log P: 1.5819085
• 摩尔折射率: 107.362 cm^3
• 极化性: 39.87165 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.65
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7