(3R,4R)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 525395
• 分子式: C16H22Cl2FNO2
• 平均质量: 350.2557832
• 单一同位素质量: 349.10116253
• SMILES: c1(c(c(ccc1F)Cl)Cl)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C16H22Cl2FNO2/c1-11-9-20(7-5-16(11,21)6-8-22-2)10-12-14(19)4-3-13(17)15(12)18/h3-4,11,21H,5-10H2,1-2H3/t11-,16-/m1/s1
• InChIKey: YRCJZLWKHAMBBY-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-dichloro-6-fluorobenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• 摩尔折射率: 88.3659 cm^3
• 极化性: 34.353535 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.405618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8060203
• LogD (pH = 7.4): 2.9259114
• Log P: 2.99957

Provided by Chembridge

• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.48