[3-(2-methoxyethyl)-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 785655
• 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)CCOC)sc(cc1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H23NO3S/c1-12-4-5-13(20-12)14(18)16-8-3-6-15(10-16,11-17)7-9-19-2/h4-5,17H,3,6-11H2,1-2H3
• InChIKey: JZZSGESYNLNICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7935656
• LogD (pH = 7.4): 1.7935656
• Log P: 1.7935656
• 摩尔折射率: 80.9433 cm^3
• 极化性: 30.784235 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: 1.04
• LOG S: -2.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5