{3-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 726346
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H23NO3S/c1-3-15(11-17)7-4-8-16(10-15)14(18)13-6-5-12(20-13)9-19-2/h5-6,17H,3-4,7-11H2,1-2H3
• InChIKey: LKJPKHGEBWWDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}methanol
• 别名: (3-ethyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.949473
• LogD (pH = 7.4): 1.949473
• Log P: 1.9494731
• 摩尔折射率: 80.5583 cm^3
• 极化性: 30.860708 Å^3
• 极化表面积: 49.77 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: 1.35
• LOG S: -2.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5