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

• ChemBase编号: 753173
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)CN1CCOCC1
• InChI: InChI=1S/C20H26FN5O2/c1-24-18(14-25-10-12-28-13-11-25)22-23-19(24)15-6-8-26(9-7-15)20(27)16-4-2-3-5-17(16)21/h2-5,15H,6-14H2,1H3
• InChIKey: YYLYJNXXNIVWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.26

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6809556
• LogD (pH = 7.4): 0.74661946
• Log P: 0.74752426
• 摩尔折射率: 106.395 cm^3
• 极化性: 39.338055 Å^3
• 极化表面积: 63.49 Å^2