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

• ChemBase编号: 486527
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)c3sccc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C27H28N4O3S/c1-30(19-25-28-29-26(34-25)21-8-3-2-4-9-21)18-20-7-5-10-23(17-20)33-22-12-14-31(15-13-22)27(32)24-11-6-16-35-24/h2-11,16-17,22H,12-15,18-19H2,1H3
• InChIKey: NNTZUMUZULJUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1623862
• LogD (pH = 7.4): 3.460857
• Log P: 3.581577
• 摩尔折射率: 148.3134 cm^3
• 极化性: 52.60778 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -5.08
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8