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

• ChemBase编号: 408743
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O/c1-14-16(20-13-19-14)11-24-5-3-15(4-6-24)18-22-21-17(23(18)2)12-25-7-9-26-10-8-25/h13,15H,3-12H2,1-2H3,(H,19,20)
• InChIKey: DALMHPBLODHLSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3767865
• LogD (pH = 7.4): -1.4531715
• Log P: -0.8188721
• 摩尔折射率: 103.2733 cm^3
• 极化性: 38.672836 Å^3
• 极化表面积: 75.1 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.85
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5