(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 442279
• 分子式: C24H25ClFN3O
• 平均质量: 425.9262032
• 单一同位素质量: 425.16701834
• SMILES: c1(ncc(CN2CC(Cc3c(F)cccc3)(CO)CCC2)cn1)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl)Cc1ccccc1F
• InChI: InChI=1S/C24H25ClFN3O/c25-21-8-6-19(7-9-21)23-27-13-18(14-28-23)15-29-11-3-10-24(16-29,17-30)12-20-4-1-2-5-22(20)26/h1-2,4-9,13-14,30H,3,10-12,15-17H2
• InChIKey: ISMTXRHJKZXTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6523526
• LogD (pH = 7.4): 4.397812
• Log P: 4.9683166
• 摩尔折射率: 129.1797 cm^3
• 极化性: 45.993507 Å^3
• 极化表面积: 49.25 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: 4.15
• LOG S: -4.46
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6