1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 422768
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCSCC1
• InChI: InChI=1S/C17H23FN2O2S/c18-15-4-2-14(3-5-15)12-20-7-1-6-17(22,16(20)21)13-19-8-10-23-11-9-19/h2-5,22H,1,6-13H2
• InChIKey: DPRWSYSDVORTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-(4-thiomorpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3339872
• LogD (pH = 7.4): 0.4173767
• Log P: 1.5405058
• 摩尔折射率: 91.4207 cm^3
• 极化性: 35.21682 Å^3
• 极化表面积: 43.78 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: 2.4
• LOG S: -2.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4