1-methyl-4-({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

• ChemBase编号: 336297
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H33N7O/c1-22-11-13-24(14-12-22)15-17-20-21-18(23(17)2)16-5-9-26(10-6-16)19(27)25-7-3-4-8-25/h16H,3-15H2,1-2H3
• InChIKey: DFFREFGEYORYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.955144
• LogD (pH = 7.4): -1.2210679
• Log P: -0.66412807
• 摩尔折射率: 108.4948 cm^3
• 极化性: 40.709766 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3