4-ethyl-5-methyl-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 413449
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CCc1c(C)scc1C(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H28N2OS/c1-5-15-13(4)21-11-16(15)17(20)18-10-14-6-8-19(9-7-14)12(2)3/h11-12,14H,5-10H2,1-4H3,(H,18,20)
• InChIKey: DMIIBVANGJEOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-N-[(1-isopropylpiperidin-4-yl)methyl]-5-methylthiophene-3-carboxamide
• 别名: 4-ethyl-N-[(1-isopropylpiperidin-4-yl)methyl]-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.333681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27423424
• LogD (pH = 7.4): 1.4377006
• Log P: 3.6926448
• 摩尔折射率: 91.2739 cm^3
• 极化性: 34.551952 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5