1-(5-methylthiophene-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 506196
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-15-7-8-18(25-15)20(24)22-13-10-17(11-14-22)19(23)21-12-9-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,21,23)
• InChIKey: NTIPEEFMJAYUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.426037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3329587
• LogD (pH = 7.4): 3.332959
• Log P: 3.332959
• 摩尔折射率: 101.3444 cm^3
• 极化性: 38.398113 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5