2-chloro-6-methoxy-4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 399549
• 分子式: C21H24ClNO3S
• 平均质量: 405.93816
• 单一同位素质量: 405.11654231
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(c(c(c2)OC)O)Cl)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C21H24ClNO3S/c1-26-18-11-14(10-17(22)21(18)25)12-23-9-5-6-15(13-23)20(24)16-7-3-4-8-19(16)27-2/h3-4,7-8,10-11,15,25H,5-6,9,12-13H2,1-2H3
• InChIKey: IRJJYPKPZZBCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 8.487887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.356138
• LogD (pH = 7.4): 4.537905
• Log P: 4.5187497
• 摩尔折射率: 112.6535 cm^3
• 极化性: 43.558746 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: 4.58
• LOG S: -4.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4