(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 419988
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO3/c1-12-5-6-13(18(19,20)21)9-14(12)15(23)22-8-7-17(24,11-25-4)16(2,3)10-22/h5-6,9,24H,7-8,10-11H2,1-4H3/t17-/m1/s1
• InChIKey: UYJCSHMEKDEOGV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8290358
• LogD (pH = 7.4): 2.8290358
• Log P: 2.829036
• 摩尔折射率: 89.3614 cm^3
• 极化性: 33.214886 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4