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

• ChemBase编号: 571840
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H23NO3S/c1-24-18-7-3-2-6-17(18)19(22)14-5-4-10-20(11-14)12-15-8-9-16(13-21)23-15/h2-3,6-9,14,21H,4-5,10-13H2,1H3
• InChIKey: LGQTUABIURCMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91856694
• LogD (pH = 7.4): 2.4749038
• Log P: 2.7390149
• 摩尔折射率: 98.4889 cm^3
• 极化性: 37.867516 Å^3
• 极化表面积: 53.68 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: 2.93
• LOG S: -3.43
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5