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

• ChemBase编号: 500634
• 分子式: C24H31NO3S
• 平均质量: 413.57284
• 单一同位素质量: 413.20246486
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(c(OC(C)C)cc2)CO)CCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C24H31NO3S/c1-17(2)28-23-11-6-18(13-21(23)16-26)14-25-12-4-5-20(15-25)24(27)19-7-9-22(29-3)10-8-19/h6-11,13,17,20,26H,4-5,12,14-16H2,1-3H3
• InChIKey: YCEXOGKGILPNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.665207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0563474
• LogD (pH = 7.4): 3.7963023
• Log P: 4.374479
• 摩尔折射率: 121.8511 cm^3
• 极化性: 47.208138 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: 4.51
• LOG S: -5.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6