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

• ChemBase编号: 462443
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: N1(c2ncccc2F)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F3N2O/c19-14-5-4-13(16(21)9-14)10-18(12-24)6-2-8-23(11-18)17-15(20)3-1-7-22-17/h1,3-5,7,9,24H,2,6,8,10-12H2
• InChIKey: DTKUEDCCVPSRQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7602277
• LogD (pH = 7.4): 3.7769048
• Log P: 3.7771218
• 摩尔折射率: 86.7748 cm^3
• 极化性: 31.960413 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.49
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4