(3S,4S)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 471941
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c(ccn1CC)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CCn1ccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O/c1-2-21-10-7-15(19-21)11-20-9-8-16(17(22)12-20)13-3-5-14(18)6-4-13/h3-7,10,16-17,22H,2,8-9,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: MBYLBFBDXJVEHT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49564725
• LogD (pH = 7.4): 1.9852455
• Log P: 2.1977236
• 摩尔折射率: 96.017 cm^3
• 极化性: 32.374573 Å^3
• 极化表面积: 41.29 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: -2.33
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4