2-phenoxy-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 459753
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-20(17-21-13-16-32-19-21)27-23-11-14-29(15-12-23)24-9-7-22(8-10-24)28-26(30)18-31-25-5-3-2-4-6-25/h2-10,13,16,19-20,23,27H,11-12,14-15,17-18H2,1H3,(H,28,30)
• InChIKey: NDVUTPKMYKUNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-phenoxy-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4635366
• LogD (pH = 7.4): 2.1425722
• Log P: 4.689813
• 摩尔折射率: 132.3603 cm^3
• 极化性: 50.309902 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9