4-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 821499
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(CN2CC(C(=O)c3ccc(SC)cc3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC)O
• InChI: InChI=1S/C21H25NO3S/c1-25-18-7-10-20(23)17(12-18)14-22-11-3-4-16(13-22)21(24)15-5-8-19(26-2)9-6-15/h5-10,12,16,23H,3-4,11,13-14H2,1-2H3
• InChIKey: ZOWWZQCPYNNNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methoxy-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.327963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2055858
• LogD (pH = 7.4): 2.9424536
• Log P: 3.6636612
• 摩尔折射率: 107.8487 cm^3
• 极化性: 41.667263 Å^3
• 极化表面积: 49.77 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: 4.18
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4