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

• ChemBase编号: 682376
• 分子式: C23H24ClFN2OS
• 平均质量: 430.9658632
• 单一同位素质量: 430.1281903
• SMILES: n1c(csc1CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1scc(n1)c1ccc(cc1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClFN2OS/c24-19-4-1-3-17(11-19)12-23(16-28)9-2-10-27(15-23)13-22-26-21(14-29-22)18-5-7-20(25)8-6-18/h1,3-8,11,14,28H,2,9-10,12-13,15-16H2
• InChIKey: LRWVCSHHXZZASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0240135
• LogD (pH = 7.4): 4.758579
• Log P: 5.317365
• 摩尔折射率: 116.4039 cm^3
• 极化性: 46.224796 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.45
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6