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

• ChemBase编号: 862317
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ccc(cc2)O)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H23NO2S/c1-24-19-10-6-16(7-11-19)20(23)17-3-2-12-21(14-17)13-15-4-8-18(22)9-5-15/h4-11,17,22H,2-3,12-14H2,1H3
• InChIKey: HFGABUYPFWXEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.506592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7235439
• LogD (pH = 7.4): 3.4873009
• Log P: 4.055095
• 摩尔折射率: 101.3855 cm^3
• 极化性: 39.162697 Å^3
• 极化表面积: 40.54 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: 4.13
• LOG S: -3.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4