(4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 351910
• 分子式: C16H21ClFNO2
• 平均质量: 313.7948432
• 单一同位素质量: 313.12448482
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CC[C@](C(C1)(C)C)(C)O)Cl)C
• InChI: InChI=1S/C16H21ClFNO2/c1-10-5-6-11(18)12(13(10)17)14(20)19-8-7-16(4,21)15(2,3)9-19/h5-6,21H,7-9H2,1-4H3/t16-/m0/s1
• InChIKey: XMZNUTJABGOOOW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3,3,4-trimethyl-4-piperidinol

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): 3.1017175
• LogD (pH = 7.4): 3.1017177
• Log P: 3.1017177
• 摩尔折射率: 82.114 cm^3
• 极化性: 31.15646 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: 2.32
• LOG S: -3.47
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1