1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 382026
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1Oc2c(OC1)cccc2)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-2-22-18(11-14-7-9-20-10-8-14)21-23(19(22)24)12-15-13-25-16-5-3-4-6-17(16)26-15/h3-6,14-15,20H,2,7-13H2,1H3
• InChIKey: DPBLUEOGKZJHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3204616
• LogD (pH = 7.4): -0.8634693
• Log P: 1.9111015
• 摩尔折射率: 97.4309 cm^3
• 极化性: 38.050854 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5