{1-[4-(methylsulfanyl)benzoyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 740409
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)SC)CCc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c1-26-20-10-8-19(9-11-20)21(25)23-15-5-13-22(16-23,17-24)14-12-18-6-3-2-4-7-18/h2-4,6-11,24H,5,12-17H2,1H3
• InChIKey: GLJZKQZOTGSNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methylsulfanyl)benzoyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(methylsulfanyl)benzoyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[4-(methylthio)benzoyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2349653
• LogD (pH = 7.4): 4.2349653
• Log P: 4.2349653
• 摩尔折射率: 109.7721 cm^3
• 极化性: 42.194214 Å^3
• 极化表面积: 40.54 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: 3.46
• LOG S: -5.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5