(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 355657
• 分子式: C18H28FNO3
• 平均质量: 325.4182232
• 单一同位素质量: 325.20532198
• SMILES: [C@]1([C@@H](CN(CC1)CCCOc1ccc(F)cc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H28FNO3/c1-15-14-20(11-8-18(15,21)9-13-22-2)10-3-12-23-17-6-4-16(19)5-7-17/h4-7,15,21H,3,8-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: QMYWFOFAVITKCA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(4-fluorophenoxy)propyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4187324
• LogD (pH = 7.4): 0.18478246
• Log P: 1.7710168
• 摩尔折射率: 89.5613 cm^3
• 极化性: 34.87682 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.57
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8