(3R,4R)-4-cyclobutyl-3-methyl-1-(4,4,4-trifluorobutyl)piperidin-4-ol

• ChemBase编号: 695328
• 分子式: C14H24F3NO
• 平均质量: 279.3416696
• 单一同位素质量: 279.18099905
• SMILES: [C@]1([C@@H](CN(CC1)CCCC(F)(F)F)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CCCC(F)(F)F)CC[C@@]1(O)C1CCC1
• InChI: InChI=1S/C14H24F3NO/c1-11-10-18(8-3-6-14(15,16)17)9-7-13(11,19)12-4-2-5-12/h11-12,19H,2-10H2,1H3/t11-,13+/m1/s1
• InChIKey: XPEQHGJRCBAMIQ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(4,4,4-trifluorobutyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(4,4,4-trifluorobutyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4721026
• LogD (pH = 7.4): 1.1821213
• Log P: 2.6505277
• 摩尔折射率: 69.2183 cm^3
• 极化性: 26.43998 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.52
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5