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

• ChemBase编号: 430039
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(noc1CN1CCC(CC1)(CO)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-18-23(13-16-28-20-9-5-2-6-10-20)11-14-26(15-12-23)17-21-24-22(25-29-21)19-7-3-1-4-8-19/h1-10,27H,11-18H2
• InChIKey: LBKACFOOESLBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.872935
• LogD (pH = 7.4): 3.4622028
• Log P: 3.7553806
• 摩尔折射率: 123.6849 cm^3
• 极化性: 43.977043 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8