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

• ChemBase编号: 507962
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(nonc1C)CN(Cc1ccc(OCC2CN(C(=O)c3sccc3)CCC2)cc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C23H28N4O3S/c1-17-21(25-30-24-17)15-26(2)13-18-7-9-20(10-8-18)29-16-19-5-3-11-27(14-19)23(28)22-6-4-12-31-22/h4,6-10,12,19H,3,5,11,13-16H2,1-2H3
• InChIKey: IVNLDRFLJVNDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7457238
• LogD (pH = 7.4): 2.7520094
• Log P: 2.8060455
• 摩尔折射率: 122.1183 cm^3
• 极化性: 45.963436 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: 2.61
• LOG S: -3.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8