4-benzyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 412206
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC2COCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C19H26N4O2/c24-19-21-20-18(23(19)13-15-4-2-1-3-5-15)17-6-9-22(10-7-17)12-16-8-11-25-14-16/h1-5,16-17H,6-14H2,(H,21,24)
• InChIKey: QIRPXCUAGMMJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.625788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5208098
• LogD (pH = 7.4): -0.34127745
• Log P: 1.5833863
• 摩尔折射率: 96.9949 cm^3
• 极化性: 37.37207 Å^3
• 极化表面积: 57.17 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: 0.59
• LOG S: -2.2
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5