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

• ChemBase编号: 528288
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1c(noc1CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-28(19-24-26-25(27-31-24)22-8-4-3-5-9-22)17-21-7-6-15-29(18-21)16-14-20-10-12-23(30-2)13-11-20/h3-5,8-13,21H,6-7,14-19H2,1-2H3
• InChIKey: HRPNAJSVRMQDHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1584043
• LogD (pH = 7.4): 2.3886547
• Log P: 4.5591645
• 摩尔折射率: 135.956 cm^3
• 极化性: 48.503338 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.18
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8