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

• ChemBase编号: 838081
• 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(O)cccc3OC)CCC2)c(ccs1)C
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1sccc1C)O
• InChI: InChI=1S/C19H23NO3S/c1-13-8-10-24-19(13)18(22)14-5-4-9-20(11-14)12-15-16(21)6-3-7-17(15)23-2/h3,6-8,10,14,21H,4-5,9,11-12H2,1-2H3
• InChIKey: WRHNTUPNCQEWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-methoxy-2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 8.892096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.353562
• LogD (pH = 7.4): 3.0788152
• Log P: 3.4064171
• 摩尔折射率: 97.0209 cm^3
• 极化性: 37.209045 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: -3.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4