1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 689481
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2O2S/c1-14-7-8-16(25-14)11-21-13-19(24)9-4-10-22(18(19)23)12-15-5-2-3-6-17(15)20/h2-3,5-8,21,24H,4,9-13H2,1H3
• InChIKey: HCWBLLSXLVDDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2972342
• LogD (pH = 7.4): 1.9799892
• Log P: 3.0795143
• 摩尔折射率: 97.3247 cm^3
• 极化性: 37.370182 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6