2-(4-chlorophenoxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 634570
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO4/c1-13-11-19(9-7-17(13,21)8-10-22-2)16(20)12-23-15-5-3-14(18)4-6-15/h3-6,13,21H,7-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: RIXONLCDUSEZKG-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-chlorophenoxy)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4010935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2721481
• LogD (pH = 7.4): 1.2721481
• Log P: 1.2721481
• 摩尔折射率: 88.9654 cm^3
• 极化性: 34.956207 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6