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

• ChemBase编号: 827996
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCSCC1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2S/c18-15-5-2-1-4-14(15)12-20-7-3-6-17(22,16(20)21)13-19-8-10-23-11-9-19/h1-2,4-5,22H,3,6-13H2
• InChIKey: CWZCGHVDJSQVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2928034
• LogD (pH = 7.4): 0.46617472
• Log P: 1.5405058
• 摩尔折射率: 91.4207 cm^3
• 极化性: 35.216675 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: -2.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4