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

• ChemBase编号: 700307
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)14-19-22-23-20(26(19)4)15-9-11-27(12-10-15)21(28)17-13-25(3)18-8-6-5-7-16(17)18/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: WIMPDFKVZFJOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10686795
• LogD (pH = 7.4): 1.0944215
• Log P: 1.1457608
• 摩尔折射率: 113.0873 cm^3
• 极化性: 42.950138 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4