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

• ChemBase编号: 440993
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2n(ccn2)CC)CCC1)C
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H31N7O/c1-3-26-8-6-20-17(26)14-25-7-4-5-16(13-25)19-22-21-18(23(19)2)15-24-9-11-27-12-10-24/h6,8,16H,3-5,7,9-15H2,1-2H3
• InChIKey: KUKNSBIVTHNSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8693223
• LogD (pH = 7.4): -0.3331142
• Log P: -0.060685452
• 摩尔折射率: 107.6226 cm^3
• 极化性: 40.5063 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.52
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6