3-methoxy-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 345507
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCN1CCCCC1
• Canonical SMILES: COc1cc(sc1C(=O)NCCN1CCCCC1)C
• InChI: InChI=1S/C14H22N2O2S/c1-11-10-12(18-2)13(19-11)14(17)15-6-9-16-7-4-3-5-8-16/h10H,3-9H2,1-2H3,(H,15,17)
• InChIKey: FNTLPYPJILSXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.141513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.059193302
• LogD (pH = 7.4): 1.7855074
• Log P: 2.3176436
• 摩尔折射率: 78.6036 cm^3
• 极化性: 29.808802 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.84
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5