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

• ChemBase编号: 760853
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnc[nH]1)C1CCN(Cc2c(OCCN3CCOCC3)cccc2)CC1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H29N5O2/c1-2-4-19(27-14-11-24-9-12-26-13-10-24)18(3-1)15-25-7-5-17(6-8-25)20-21-16-22-23-20/h1-4,16-17H,5-15H2,(H,21,22,23)
• InChIKey: ZBJRFEXKBNVUER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9363005
• LogD (pH = 7.4): -0.15559928
• Log P: 0.8709606
• 摩尔折射率: 107.5654 cm^3
• 极化性: 40.83987 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.38
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7