2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 363727
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: C(=O)(c1c(CN2CCC(Sc3cc(ccc3)C)CC2)cccc1)O
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H23NO2S/c1-15-5-4-7-18(13-15)24-17-9-11-21(12-10-17)14-16-6-2-3-8-19(16)20(22)23/h2-8,13,17H,9-12,14H2,1H3,(H,22,23)
• InChIKey: WYLDGUGJHRPLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[(3-methylphenyl)thio]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2205372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5847684
• LogD (pH = 7.4): 1.5779238
• Log P: 1.5858164
• 摩尔折射率: 101.2764 cm^3
• 极化性: 38.907536 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: 4.65
• LOG S: -5.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5