3-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-4-ethylpiperazin-2-one

• ChemBase编号: 739176
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: c1(nc(nn1CCCC)CC1CCN(CC1)C)CC1C(=O)NCCN1CC
• Canonical SMILES: CCCCn1nc(nc1CC1N(CC)CCNC1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C20H36N6O/c1-4-6-10-26-19(15-17-20(27)21-9-13-25(17)5-2)22-18(23-26)14-16-7-11-24(3)12-8-16/h16-17H,4-15H2,1-3H3,(H,21,27)
• InChIKey: HXZADWFYVGHAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-4-ethylpiperazin-2-one
• IUPAC传统名: 3-({2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methyl)-4-ethylpiperazin-2-one
• 别名: 3-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.078074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.087274
• LogD (pH = 7.4): 0.1309648
• Log P: 1.672053
• 摩尔折射率: 120.8324 cm^3
• 极化性: 42.046253 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8