1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 766876
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H22FNO3/c21-16-8-6-15(7-9-16)18-10-12-22(14-19(18)23)20(24)11-13-25-17-4-2-1-3-5-17/h1-9,18-19,23H,10-14H2/t18-,19+/m0/s1
• InChIKey: IPVMVCGUHJQVRN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(3-phenoxypropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5879214
• LogD (pH = 7.4): 2.5879214
• Log P: 2.5879214
• 摩尔折射率: 93.2073 cm^3
• 极化性: 36.093483 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5