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

• ChemBase编号: 697492
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H31N5O/c1-4-24-19(21-25(20(24)26)14-13-22(2)3)18-11-8-12-23(16-18)15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3
• InChIKey: XMCDXZFTCKUTSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4822905
• LogD (pH = 7.4): 1.0597566
• Log P: 2.6299527
• 摩尔折射率: 105.9116 cm^3
• 极化性: 40.77723 Å^3
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7