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

• ChemBase编号: 384276
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc3c(nc2)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H25N7/c1-24(2)13-18-22-23-19(25(18)3)14-7-6-10-26(12-14)17-11-20-15-8-4-5-9-16(15)21-17/h4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3
• InChIKey: FGIIBBHIJRIUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6142004
• LogD (pH = 7.4): 1.6509807
• Log P: 1.7095717
• 摩尔折射率: 104.2128 cm^3
• 极化性: 39.934315 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.29
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4