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

• ChemBase编号: 715367
• 分子式: C18H21F2N3O2S
• 平均质量: 381.4400464
• 单一同位素质量: 381.13225437
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1nccs1
• InChI: InChI=1S/C18H21F2N3O2S/c1-22(11-15-21-7-9-26-15)12-18(25)6-3-8-23(17(18)24)10-13-4-2-5-14(19)16(13)20/h2,4-5,7,9,25H,3,6,8,10-12H2,1H3
• InChIKey: JHZIUMZGCWKUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17979044
• LogD (pH = 7.4): 1.6043824
• Log P: 1.7784814
• 摩尔折射率: 95.425 cm^3
• 极化性: 36.34749 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.1
• LOG S: -2.51
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6