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

• ChemBase编号: 829757
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H28FN5O/c1-24-19(15-25-9-11-27-12-10-25)22-23-20(24)17-3-2-8-26(14-17)13-16-4-6-18(21)7-5-16/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: KRMITYLSLRJIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(4-fluorobenzyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2794296
• LogD (pH = 7.4): 0.5582229
• Log P: 1.546836
• 摩尔折射率: 105.9119 cm^3
• 极化性: 39.74418 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 1.75
• LOG S: -2.41
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5