3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 375789
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1nc(c(s1)C)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1=O)(O)CNCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24FN3O2S/c1-13-14(2)26-17(22-13)10-21-12-19(25)8-5-9-23(18(19)24)11-15-6-3-4-7-16(15)20/h3-4,6-7,21,25H,5,8-12H2,1-2H3
• InChIKey: NPFISTPKZMISNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24310678
• LogD (pH = 7.4): 1.7783358
• Log P: 2.0299623
• 摩尔折射率: 99.5617 cm^3
• 极化性: 38.27649 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.29
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6