3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine

• ChemBase编号: 786032
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCNCC1)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7/c1-14-20-9-11-24(14)13-17-21-22-18(23(17)2)15-4-3-10-25(12-15)16-5-7-19-8-6-16/h9,11,15-16,19H,3-8,10,12-13H2,1-2H3
• InChIKey: MTAXOMHYQOXIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7971525
• LogD (pH = 7.4): -3.8338344
• Log P: -0.44673327
• 摩尔折射率: 100.5269 cm^3
• 极化性: 37.891396 Å^3
• 极化表面积: 63.8 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: 1
• Log P: 0.28
• LOG S: -2.25
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4