(4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 365267
• 分子式: C17H23F2NO4
• 平均质量: 343.3656264
• 单一同位素质量: 343.15951466
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(c(ccc1F)OC)F
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C17H23F2NO4/c1-16(2)9-20(8-7-17(16,22)10-23-3)15(21)13-11(18)5-6-12(24-4)14(13)19/h5-6,22H,7-10H2,1-4H3/t17-/m1/s1
• InChIKey: YWVCNBPVWZWBOY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5654987
• LogD (pH = 7.4): 1.5654985
• Log P: 1.5654988
• 摩尔折射率: 85.2425 cm^3
• 极化性: 32.333782 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4