2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 463308
• 分子式: C15H19ClFNO3
• 平均质量: 315.7676632
• 单一同位素质量: 315.10374937
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFNO3/c1-10-8-18(6-5-15(10,2)20)14(19)9-21-11-3-4-13(17)12(16)7-11/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: JVYGJZIPNKTAPP-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.710508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7586738
• LogD (pH = 7.4): 1.7586738
• Log P: 1.7586738
• 摩尔折射率: 78.0215 cm^3
• 极化性: 30.34037 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3