1-[(2,5-difluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 510019
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(ccc(c2)F)F)CC1)O)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)F
• InChI: InChI=1S/C22H22F2N2O2/c23-18-6-7-20(24)17(12-18)15-26-10-8-22(27,9-11-26)14-19-13-21(25-28-19)16-4-2-1-3-5-16/h1-7,12-13,27H,8-11,14-15H2
• InChIKey: JVVQJAVXXMKHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-difluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2,5-difluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(2,5-difluorobenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.193921
• LogD (pH = 7.4): 3.4397645
• Log P: 3.5439298
• 摩尔折射率: 104.2091 cm^3
• 极化性: 40.389786 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.06
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5