5-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 513011
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)sc(cc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-16(24)19-10-11-20(26-19)21(25)22(2)18-9-6-13-23(15-18)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3
• InChIKey: QEMCUFPCWURJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6024771
• LogD (pH = 7.4): 3.130887
• Log P: 3.3715498
• 摩尔折射率: 106.6045 cm^3
• 极化性: 40.627213 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6