2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 363306
• 分子式: C17H23ClFNO3
• 平均质量: 343.8208232
• 单一同位素质量: 343.1350495
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFNO3/c1-12-11-20(8-6-17(12,22)7-9-23-2)16(21)10-13-14(18)4-3-5-15(13)19/h3-5,12,22H,6-11H2,1-2H3/t12-,17-/m1/s1
• InChIKey: VRYPQQSHZOYNGQ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7322862
• LogD (pH = 7.4): 1.7322863
• Log P: 1.7322863
• 摩尔折射率: 87.9416 cm^3
• 极化性: 33.98367 Å^3
• 极化表面积: 49.77 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: 1.62
• LOG S: -3.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5