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

• ChemBase编号: 540928
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H23NO2S/c1-24-19-10-3-2-9-18(19)20(23)16-7-5-11-21(14-16)13-15-6-4-8-17(22)12-15/h2-4,6,8-10,12,16,22H,5,7,11,13-14H2,1H3
• InChIKey: CZYFAZCRWVESMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4220705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3285239
• LogD (pH = 7.4): 3.9171114
• Log P: 4.2225513
• 摩尔折射率: 101.3855 cm^3
• 极化性: 39.16671 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: -3.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4