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

• ChemBase编号: 363703
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc(s1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-17(25)20-10-11-21(27-20)22(26)24(14-12-18-7-4-3-5-8-18)16-19-9-6-13-23(2)15-19/h3-5,7-8,10-11,19H,6,9,12-16H2,1-2H3
• InChIKey: JDLKNGQVOQUCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93513227
• LogD (pH = 7.4): 2.7008321
• Log P: 3.4163046
• 摩尔折射率: 111.5445 cm^3
• 极化性: 42.544727 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.56
• LOG S: -2.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7