1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 772577
• 分子式: C18H21F2N3O2S
• 平均质量: 381.4400464
• 单一同位素质量: 381.13225437
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1nccs1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1nccs1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O2S/c19-14-3-2-13(10-15(14)20)11-23-8-1-5-18(25,17(23)24)12-21-6-4-16-22-7-9-26-16/h2-3,7,9-10,21,25H,1,4-6,8,11-12H2
• InChIKey: HVWDNEAFBYMNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2909415
• LogD (pH = 7.4): 0.3105377
• Log P: 1.632446
• 摩尔折射率: 94.8297 cm^3
• 极化性: 36.27092 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7