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

• ChemBase编号: 382136
• 分子式: C17H22F2N2O2S
• 平均质量: 356.4305864
• 单一同位素质量: 356.13700539
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCSCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O2S/c18-14-4-1-3-13(15(14)19)11-21-6-2-5-17(23,16(21)22)12-20-7-9-24-10-8-20/h1,3-4,23H,2,5-12H2
• InChIKey: VVSUSMHSNBKMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1391534
• LogD (pH = 7.4): 0.62155503
• Log P: 1.6832078
• 摩尔折射率: 91.6371 cm^3
• 极化性: 34.939846 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: 2.47
• LOG S: -2.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4