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

• ChemBase编号: 430394
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2oc3c(c2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C21H24N6O/c1-25-20(14-27-10-8-22-15-27)23-24-21(25)17-6-4-9-26(12-17)13-18-11-16-5-2-3-7-19(16)28-18/h2-3,5,7-8,10-11,15,17H,4,6,9,12-14H2,1H3
• InChIKey: VFDKWCUDFONEEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1082566
• LogD (pH = 7.4): -0.027467573
• Log P: 1.5900415
• 摩尔折射率: 109.261 cm^3
• 极化性: 41.930355 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.59
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5