4-methoxy-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 593465
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)c(ccs1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1sccc1C)O
• InChI: InChI=1S/C19H23NO3S/c1-13-7-9-24-19(13)18(22)14-4-3-8-20(11-14)12-15-10-16(23-2)5-6-17(15)21/h5-7,9-10,14,21H,3-4,8,11-12H2,1-2H3
• InChIKey: FXQRYZNCQKECNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 9.245499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2390682
• LogD (pH = 7.4): 2.996185
• Log P: 3.5338407
• 摩尔折射率: 97.0209 cm^3
• 极化性: 37.207893 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4