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

• ChemBase编号: 847301
• 分子式: C16H23ClFNO2
• 平均质量: 315.8107232
• 单一同位素质量: 315.14013488
• SMILES: N1(Cc2c(c(Cl)ccc2)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C16H23ClFNO2/c1-12-10-19(8-6-16(12,20)7-9-21-2)11-13-4-3-5-14(17)15(13)18/h3-5,12,20H,6-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: SASTUVDZTJISDR-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.55944604
• LogD (pH = 7.4): 2.1239572
• Log P: 2.3955252
• 摩尔折射率: 83.5611 cm^3
• 极化性: 32.426704 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: 14.405619
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.16
• LOG S: -2.34
• 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