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

• ChemBase编号: 789071
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C19H31N7/c1-3-26-18(14-25-13-10-21-15(25)2)22-23-19(26)16-6-11-24(12-7-16)17-4-8-20-9-5-17/h10,13,16-17,20H,3-9,11-12,14H2,1-2H3
• InChIKey: ZRXPGXKFJVYRRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine
• 别名: 4-{4-ethyl-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): -6.6374135
• LogD (pH = 7.4): -3.6641145
• Log P: -0.24583276
• 摩尔折射率: 105.4295 cm^3
• 极化性: 39.732025 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.45
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5