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

• ChemBase编号: 707797
• 分子式: C16H23ClFNO2
• 平均质量: 315.8107232
• 单一同位素质量: 315.14013488
• SMILES: N1(Cc2c(cc(cc2)F)Cl)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H23ClFNO2/c1-12-10-19(7-5-16(12,20)6-8-21-2)11-13-3-4-14(18)9-15(13)17/h3-4,9,12,20H,5-8,10-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: JOHDEAAILAHQOM-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42417935
• LogD (pH = 7.4): 2.0529892
• Log P: 2.3955252
• 摩尔折射率: 83.5611 cm^3
• 极化性: 32.407856 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.87
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5