3-{[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 650888
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2oc3c(c2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-2-23-18(20-21-19(23)24)11-14-7-9-22(10-8-14)13-16-12-15-5-3-4-6-17(15)25-16/h3-6,12,14H,2,7-11,13H2,1H3,(H,21,24)
• InChIKey: CQGDPYSSTSTDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.530801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7019444
• LogD (pH = 7.4): 0.8907347
• Log P: 2.3527913
• 摩尔折射率: 96.4435 cm^3
• 极化性: 38.099224 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5