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

• ChemBase编号: 693569
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: N1(Cc2ccc(SC)cc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H29NO2S/c1-25-20-7-3-18(4-8-20)15-22(17-24)11-13-23(14-12-22)16-19-5-9-21(26-2)10-6-19/h3-10,24H,11-17H2,1-2H3
• InChIKey: DPKOFURPLDYJIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2070582
• LogD (pH = 7.4): 2.9496152
• Log P: 4.120222
• 摩尔折射率: 111.4592 cm^3
• 极化性: 43.417057 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.75
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5