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

• ChemBase编号: 473546
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1ccccc1SC)O
• InChI: InChI=1S/C21H25NO3S/c1-25-17-9-10-19(23)16(12-17)14-22-11-5-6-15(13-22)21(24)18-7-3-4-8-20(18)26-2/h3-4,7-10,12,15,23H,5-6,11,13-14H2,1-2H3
• InChIKey: IMKUUNVABJCLRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4679818
• LogD (pH = 7.4): 3.224666
• Log P: 3.7415888
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.671196 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -3.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4