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

• ChemBase编号: 763814
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc(oc1CNC1CCN(c2ccc(c3cc(OC)ccc3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1nnc(o1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-24-25-22(28-16)15-23-19-10-12-26(13-11-19)20-8-6-17(7-9-20)18-4-3-5-21(14-18)27-2/h3-9,14,19,23H,10-13,15H2,1-2H3
• InChIKey: CSKLIMUXGOKNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3-methoxyphenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• 别名: 1-(3'-methoxy-4-biphenylyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3660264
• LogD (pH = 7.4): 1.8852324
• Log P: 2.116746
• 摩尔折射率: 111.5483 cm^3
• 极化性: 43.24536 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.73
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6