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

• ChemBase编号: 747030
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1cc(F)ccc1)CN1CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H30FN5O/c1-25-20(16-27-11-13-28-14-12-27)23-24-21(25)18-6-9-26(10-7-18)8-5-17-3-2-4-19(22)15-17/h2-4,15,18H,5-14,16H2,1H3
• InChIKey: UBQKWLGXIOEBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2730925
• LogD (pH = 7.4): 0.54816616
• Log P: 1.6795897
• 摩尔折射率: 110.8209 cm^3
• 极化性: 41.509457 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.87
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6