(3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 326162
• 分子式: C16H21ClFNO3
• 平均质量: 329.7942432
• 单一同位素质量: 329.11939944
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H21ClFNO3/c1-11-10-19(7-5-16(11,21)6-8-22-2)15(20)12-3-4-14(18)13(17)9-12/h3-4,9,11,21H,5-8,10H2,1-2H3/t11-,16-/m1/s1
• InChIKey: ZWGKVESGGFZDSP-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-chloro-4-fluorobenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7521207
• LogD (pH = 7.4): 1.7521209
• Log P: 1.752121
• 摩尔折射率: 83.8902 cm^3
• 极化性: 31.972929 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 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: -2.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4