1-(morpholin-4-yl)-3-(3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 822391
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: n1c(noc1)C1CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCC(CC1)c1ncon1
• InChI: InChI=1S/C21H30N4O4/c26-19(14-25-8-10-27-11-9-25)15-28-20-3-1-2-17(12-20)13-24-6-4-18(5-7-24)21-22-16-29-23-21/h1-3,12,16,18-19,26H,4-11,13-15H2
• InChIKey: HOGKCDDZEDEESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(morpholin-4-yl)-3-(3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-morpholin-4-yl-3-(3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.357956
• LogD (pH = 7.4): 0.5042255
• Log P: 1.3067569
• 摩尔折射率: 111.1567 cm^3
• 极化性: 42.497044 Å^3
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.77
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 8