(1-{[4-(methylsulfanyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 825753
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H29NO2S/c1-26-21-9-7-19(8-10-21)17-23-14-11-22(18-24,12-15-23)13-16-25-20-5-3-2-4-6-20/h2-10,24H,11-18H2,1H3
• InChIKey: YQPVPIKWPWYLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(methylsulfanyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-(methylsulfanyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-[4-(methylthio)benzyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2230573
• LogD (pH = 7.4): 2.9844089
• Log P: 4.0415626
• 摩尔折射率: 111.0896 cm^3
• 极化性: 43.498245 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7