methyl[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 461508
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4oc(nn4)c4ccccc4)C)ccc3)CC2)sc(cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C28H30N4O3S/c1-20-11-12-25(36-20)28(33)32-15-13-23(14-16-32)34-24-10-6-7-21(17-24)18-31(2)19-26-29-30-27(35-26)22-8-4-3-5-9-22/h3-12,17,23H,13-16,18-19H2,1-2H3
• InChIKey: HUJFSMVGAZAGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: methyl[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-methyl-1-[3-({1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.808247
• LogD (pH = 7.4): 4.1067176
• Log P: 4.227438
• 摩尔折射率: 153.3697 cm^3
• 极化性: 54.36829 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.68
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8