4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine

• ChemBase编号: 239598
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1c(N)sc(c1C)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C17H20N2OS/c1-12-14(17(20)19-10-6-3-7-11-19)16(18)21-15(12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11,18H2,1H3
• InChIKey: NERRUASWXPQBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• IUPAC传统名: 4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• 别名: 4-methyl-5-phenyl-3-(piperidin-1-ylcarbonyl)thien-2-ylamine

登记号

• MDL号: MFCD06347513
• PubChem SID: 164295508
• PubChem CID: 2090156

理论计算性质

• Acid pKa: 19.21745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0464687
• LogD (pH = 7.4): 4.046469
• Log P: 4.046469
• 摩尔折射率: 87.9994 cm^3
• 极化性: 34.144726 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.173

产品相关信息

• 纯度: 95%