1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

• ChemBase编号: 655566
• 分子式: C13H20F3NO2
• 平均质量: 279.2986096
• 单一同位素质量: 279.14461355
• SMILES: N1(C(=O)CC(F)(F)F)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CC(F)(F)F
• InChI: InChI=1S/C13H20F3NO2/c1-9-8-17(11(18)7-13(14,15)16)6-5-12(9,19)10-3-2-4-10/h9-10,19H,2-8H2,1H3/t9-,12+/m1/s1
• InChIKey: HVCKXOHZGIYKMX-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(3,3,3-trifluoropropanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.86597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4283227
• LogD (pH = 7.4): 1.4281762
• Log P: 1.4283246
• 摩尔折射率: 64.392 cm^3
• 极化性: 24.443129 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3