(4S)-1-(3-chloro-4-fluorobenzoyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 854430
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H19ClFNO2/c1-14(2)9-18(7-6-15(14,3)20)13(19)10-4-5-12(17)11(16)8-10/h4-5,8,20H,6-7,9H2,1-3H3/t15-/m0/s1
• InChIKey: IYKMBMUXXLSVPS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(3-chloro-4-fluorobenzoyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(3-chloro-4-fluorobenzoyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-(3-chloro-4-fluorobenzoyl)-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.588296
• LogD (pH = 7.4): 2.5882962
• Log P: 2.5882962
• 摩尔折射率: 77.0728 cm^3
• 极化性: 29.406693 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.68
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1