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

• ChemBase编号: 531903
• 分子式: C16H24ClNO2
• 平均质量: 297.82026
• 单一同位素质量: 297.14955669
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H24ClNO2/c1-13-11-18(9-7-16(13,19)8-10-20-2)12-14-3-5-15(17)6-4-14/h3-6,13,19H,7-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: VWJCJUYTQCSHAL-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-chlorobenzyl)-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): -0.28001088
• LogD (pH = 7.4): 1.4902886
• Log P: 2.2528234
• 摩尔折射率: 83.3447 cm^3
• 极化性: 32.71004 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: 2.0
• LOG S: -2.07
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5