3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 336433
• 分子式: C16H25F3N4O3
• 平均质量: 378.3899096
• 单一同位素质量: 378.18787534
• SMILES: c1(nc(on1)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C)C(F)(F)F
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1onc(n1)C(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C16H25F3N4O3/c1-14(2)10-23(9-12-20-13(21-26-12)16(17,18)19)4-3-15(14,24)11-22-5-7-25-8-6-22/h24H,3-11H2,1-2H3
• InChIKey: HEWNQRWTDGZNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5045656
• LogD (pH = 7.4): 0.60443395
• Log P: 1.3397934
• 摩尔折射率: 89.6452 cm^3
• 极化性: 33.57642 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.02
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5