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

• ChemBase编号: 338264
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H28FN5O/c1-24-19(15-26-9-11-27-12-10-26)22-23-20(24)17-5-7-25(8-6-17)14-16-3-2-4-18(21)13-16/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: XQCZBXOKWGLBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(3-fluorobenzyl)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): -1.2250466
• LogD (pH = 7.4): 0.61700416
• Log P: 1.3909286
• 摩尔折射率: 106.0659 cm^3
• 极化性: 39.744457 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: 1.65
• LOG S: -2.32
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5