(1-{[2-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 602290
• 分子式: C22H27F2NO3
• 平均质量: 391.4514864
• 单一同位素质量: 391.19590017
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H27F2NO3/c23-21(24)28-20-9-5-4-6-18(20)16-25-13-10-22(17-26,11-14-25)12-15-27-19-7-2-1-3-8-19/h1-9,21,26H,10-17H2
• InChIKey: CRKWINMSRQMAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-[2-(difluoromethoxy)benzyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9041317
• LogD (pH = 7.4): 3.6352336
• Log P: 4.1824327
• 摩尔折射率: 104.8028 cm^3
• 极化性: 40.507893 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.2
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9