5-acetyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide

• ChemBase编号: 841781
• 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(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(s1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-17(25)20-8-9-21(27-20)22(26)24(15-12-18-6-4-3-5-7-18)16-19-10-13-23(2)14-11-19/h3-9,19H,10-16H2,1-2H3
• InChIKey: RREIJSHPZDQPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686769
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19792278
• LogD (pH = 7.4): 1.8124704
• Log P: 3.3747478
• 摩尔折射率: 111.6433 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: 2.81
• LOG S: -3.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7