(4S)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 694776
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: C1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H26FNO3/c1-17(2)12-21(11-10-19(17,23)13-24-3)16(22)18(8-9-18)14-6-4-5-7-15(14)20/h4-7,23H,8-13H2,1-3H3/t19-/m1/s1
• InChIKey: RRYWQGPTECYTNB-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1959078
• LogD (pH = 7.4): 2.1959078
• Log P: 2.195908
• 摩尔折射率: 89.8876 cm^3
• 极化性: 35.00898 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: 2.26
• LOG S: -3.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4