(4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 737695
• 分子式: C14H18F2N2O2
• 平均质量: 284.3017264
• 单一同位素质量: 284.13363427
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H18F2N2O2/c1-13(2)8-18(5-4-14(13,3)20)12(19)11-10(16)6-9(15)7-17-11/h6-7,20H,4-5,8H2,1-3H3/t14-/m0/s1
• InChIKey: RDVWMALXBNYZBG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(3,5-difluoropyridine-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2951314
• LogD (pH = 7.4): 1.2951313
• Log P: 1.2951314
• 摩尔折射率: 69.9555 cm^3
• 极化性: 26.377007 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1