(2S)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one

• ChemBase编号: 450723
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)[C@@H](NC)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)Cc1ccc(cc1)F)NC
• InChI: InChI=1S/C16H23FN2O2/c1-18-15(11-20)16(21)19-8-6-13(7-9-19)10-12-2-4-14(17)5-3-12/h2-5,13,15,18,20H,6-11H2,1H3/t15-/m0/s1
• InChIKey: ZKDKNPVPOCYRQH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one
• 别名: (2S)-3-[4-(4-fluorobenzyl)-1-piperidinyl]-2-(methylamino)-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 14.91085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3936216
• LogD (pH = 7.4): 0.31604704
• Log P: 1.3058285
• 摩尔折射率: 80.0342 cm^3
• 极化性: 30.962885 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.39
• LOG S: -3.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5