{4-[(4-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 593222
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(noc1CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1onc(n1)c1ccccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H27N3O3/c1-28-20-9-7-18(8-10-20)15-23(17-27)11-13-26(14-12-23)16-21-24-22(25-29-21)19-5-3-2-4-6-19/h2-10,27H,11-17H2,1H3
• InChIKey: CAKKPFOZXAXAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(4-methoxybenzyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.831117
• LogD (pH = 7.4): 3.4747286
• Log P: 3.8324337
• 摩尔折射率: 124.0545 cm^3
• 极化性: 43.897377 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.41
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6