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

• ChemBase编号: 841958
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ccncc2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c26-20-23-22-19(25(20)15-16-4-2-1-3-5-16)18-8-12-24(13-9-18)14-17-6-10-21-11-7-17/h1-7,10-11,18H,8-9,12-15H2,(H,23,26)
• InChIKey: QEGVLJOOBSXNLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52284306
• LogD (pH = 7.4): 1.2238353
• Log P: 2.253775
• 摩尔折射率: 100.8569 cm^3
• 极化性: 38.73214 Å^3
• 极化表面积: 60.83 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: 0.53
• LOG S: -0.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5