{3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 686438
• 分子式: C18H20F2N2O2S
• 平均质量: 366.4254064
• 单一同位素质量: 366.12135533
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)c(ncs1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1scnc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2S/c1-12-16(25-11-21-12)17(24)22-6-2-5-18(9-22,10-23)8-13-3-4-14(19)7-15(13)20/h3-4,7,11,23H,2,5-6,8-10H2,1H3
• InChIKey: FIEPLEFYQBLMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3701718
• LogD (pH = 7.4): 2.3701856
• Log P: 2.3701859
• 摩尔折射率: 92.429 cm^3
• 极化性: 34.558643 Å^3
• 极化表面积: 53.43 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: 1.78
• LOG S: -4.13
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4