2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 450331
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(CC(=O)NCc2sccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)CC(=O)NCc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c1-24-17-8-6-15(7-9-17)21-16-4-2-10-22(13-16)14-19(23)20-12-18-5-3-11-25-18/h3,5-9,11,16,21H,2,4,10,12-14H2,1H3,(H,20,23)
• InChIKey: FJFYCDTVYZMDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.378092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8240224
• LogD (pH = 7.4): 2.1675363
• Log P: 2.304633
• 摩尔折射率: 102.2513 cm^3
• 极化性: 38.969616 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7