1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 565311
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc(cc1)SC)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO3S/c1-28-21-10-8-19(9-11-21)16-22(26)24-14-5-12-23(17-24,18-25)13-15-27-20-6-3-2-4-7-20/h2-4,6-11,25H,5,12-18H2,1H3
• InChIKey: GZBVATZVZGBKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: [1-{[4-(methylthio)phenyl]acetyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.534231
• LogD (pH = 7.4): 3.5342312
• Log P: 3.5342312
• 摩尔折射率: 115.3161 cm^3
• 极化性: 44.998474 Å^3
• 极化表面积: 49.77 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: 4.7
• LOG S: -4.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7