{1-[4-(methylsulfanyl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 597225
• 分子式: C23H29NO2S
• 平均质量: 383.54686
• 单一同位素质量: 383.19190017
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C23H29NO2S/c1-27-21-12-10-20(11-13-21)22(26)24-16-6-15-23(17-24,18-25)14-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,25H,5-6,9,14-18H2,1H3
• InChIKey: UMXOAYUMEXQGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methylsulfanyl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(methylsulfanyl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• 别名: [1-[4-(methylthio)benzoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.679534
• LogD (pH = 7.4): 4.679534
• Log P: 4.679534
• 摩尔折射率: 114.3731 cm^3
• 极化性: 44.038555 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6