3-(3-fluorophenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 536025
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H28FNO3/c1-15-14-22(10-9-20(15,24)17-7-11-25-12-8-17)19(23)6-5-16-3-2-4-18(21)13-16/h2-4,13,15,17,24H,5-12,14H2,1H3/t15-,20+/m1/s1
• InChIKey: IMBWPOLSSVGCQM-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9816127
• LogD (pH = 7.4): 1.9816129
• Log P: 1.9816129
• 摩尔折射率: 95.1224 cm^3
• 极化性: 36.846325 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4