[2-ethoxy-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 657814
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C23H29NO3S/c1-3-27-22-11-6-17(13-20(22)16-25)14-24-12-4-5-19(15-24)23(26)18-7-9-21(28-2)10-8-18/h6-11,13,19,25H,3-5,12,14-16H2,1-2H3
• InChIKey: WQMXFSCHRFGFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]methanol
• 别名: {1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.667089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6377138
• LogD (pH = 7.4): 3.3780987
• Log P: 3.9579039
• 摩尔折射率: 117.4323 cm^3
• 极化性: 45.364372 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5