dimethyl({4-methyl-5-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 587978
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)N2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H31N7O/c1-20(2)13-15-18-19-16(22(15)4)14-6-5-7-24(12-14)17(25)23-10-8-21(3)9-11-23/h14H,5-13H2,1-4H3
• InChIKey: WWVLXYCOMKJPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.363177
• LogD (pH = 7.4): -1.0839844
• Log P: -0.91401803
• 摩尔折射率: 100.7998 cm^3
• 极化性: 37.757072 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: 0.03
• LOG S: -3.08
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3