{4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 465005
• 分子式: C21H26ClNOS
• 平均质量: 375.95524
• 单一同位素质量: 375.14236314
• SMILES: N1(Cc2ccc(SC)cc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)SC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClNOS/c1-25-20-8-4-18(5-9-20)15-23-12-10-21(16-24,11-13-23)14-17-2-6-19(22)7-3-17/h2-9,24H,10-16H2,1H3
• InChIKey: HMXGHYPMLPTBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[4-(methylthio)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9828266
• LogD (pH = 7.4): 3.728811
• Log P: 4.8819385
• 摩尔折射率: 109.8008 cm^3
• 极化性: 42.744476 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.36
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5