3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 397118
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(n[nH]c1=O)C1CCN(C2CCN(CC2)Cc2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-2-26-20(22-23-21(26)27)18-8-14-25(15-9-18)19-10-12-24(13-11-19)16-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H,23,27)
• InChIKey: AHOPFZNTCLVEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1'-benzyl-1,4'-bipiperidin-4-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.685961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8752632
• LogD (pH = 7.4): -0.39184862
• Log P: 1.8621978
• 摩尔折射率: 108.6009 cm^3
• 极化性: 41.889233 Å^3
• 极化表面积: 51.18 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: 1.37
• LOG S: -3.06
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5