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

• ChemBase编号: 758840
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(c(nnc1C1CCN(Cc2oc3c(c2)cccc3)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C22H26N6O/c1-2-28-21(15-27-12-9-23-16-27)24-25-22(28)17-7-10-26(11-8-17)14-19-13-18-5-3-4-6-20(18)29-19/h3-6,9,12-13,16-17H,2,7-8,10-11,14-15H2,1H3
• InChIKey: XKPSYKRXHYEWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-ylmethyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-benzofuran-2-ylmethyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1-benzofuran-2-ylmethyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -1.7670107
• LogD (pH = 7.4): 0.39909488
• Log P: 1.790942
• 摩尔折射率: 114.1636 cm^3
• 极化性: 43.773567 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.06
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6