(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 743851
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(cc1)OC)F)O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H25FN2O3/c1-22-17-3-2-13(10-14(17)18)11-19-5-4-15(16(21)12-19)20-6-8-23-9-7-20/h2-3,10,15-16,21H,4-9,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: UUIPJDLFHGESBN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-fluoro-4-methoxybenzyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7476915
• LogD (pH = 7.4): 0.33273646
• Log P: 1.0176842
• 摩尔折射率: 86.903 cm^3
• 极化性: 33.845657 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -0.4
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3