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

• ChemBase编号: 585583
• 分子式: C18H19F4N3O
• 平均质量: 369.3565728
• 单一同位素质量: 369.14642512
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)C(F)(F)F)Cc1ccccc1F
• InChI: InChI=1S/C18H19F4N3O/c19-14-5-2-1-4-13(14)10-17(12-26)7-3-9-25(11-17)16-23-8-6-15(24-16)18(20,21)22/h1-2,4-6,8,26H,3,7,9-12H2
• InChIKey: USPOWERYFKEZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1334095
• LogD (pH = 7.4): 4.133901
• Log P: 4.1339073
• 摩尔折射率: 90.3974 cm^3
• 极化性: 32.837143 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5