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

• ChemBase编号: 472153
• 分子式: C23H24F2N2OS
• 平均质量: 414.5112664
• 单一同位素质量: 414.15774084
• SMILES: c1(ncc(s1)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N2OS/c24-19-8-7-18(21(25)11-19)12-23(16-28)9-4-10-27(15-23)14-20-13-26-22(29-20)17-5-2-1-3-6-17/h1-3,5-8,11,13,28H,4,9-10,12,14-16H2
• InChIKey: TXUPETBURFQWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4061387
• LogD (pH = 7.4): 4.173802
• Log P: 4.90699
• 摩尔折射率: 122.61 cm^3
• 极化性: 43.35884 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 4.37
• LOG S: -5.3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6