3-acetamido-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 464525
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(c(NC(=O)C)ccs1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-10(18)16-12-5-7-20-13(12)14(19)15-8-11-4-3-6-17(2)9-11/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: WSBXWTNVQLPWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.074503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7282032
• LogD (pH = 7.4): -0.06322783
• Log P: 1.3771175
• 摩尔折射率: 81.9563 cm^3
• 极化性: 30.433144 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4