3-[(3R,4S)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 692893
• 分子式: C21H29FN4O3
• 平均质量: 404.4783632
• 单一同位素质量: 404.22236903
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1cc(F)ccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O3/c22-18-5-1-3-16(13-18)21-24-23-20(29-21)15-25-7-6-19(17(14-25)4-2-10-27)26-8-11-28-12-9-26/h1,3,5,13,17,19,27H,2,4,6-12,14-15H2/t17-,19+/m1/s1
• InChIKey: OUWSDDDYNMXAAZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4420762
• LogD (pH = 7.4): -0.15964955
• Log P: 0.8768089
• 摩尔折射率: 120.244 cm^3
• 极化性: 42.246105 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.61
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7