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

• ChemBase编号: 343119
• 分子式: C23H25FN2OS
• 平均质量: 396.5208032
• 单一同位素质量: 396.16716265
• SMILES: n1c(csc1CN1CC(Cc2c(F)cccc2)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1scc(n1)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2OS/c24-20-10-5-4-9-19(20)13-23(17-27)11-6-12-26(16-23)14-22-25-21(15-28-22)18-7-2-1-3-8-18/h1-5,7-10,15,27H,6,11-14,16-17H2
• InChIKey: NISKYCVREBFMBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7799773
• LogD (pH = 7.4): 4.3918996
• Log P: 4.7133207
• 摩尔折射率: 111.5991 cm^3
• 极化性: 44.370693 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: 4.22
• LOG S: -4.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6