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

• ChemBase编号: 536778
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1ccc(cc1)SC)Cc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c1-26-20-9-7-18(8-10-20)15-21(25)23-13-11-22(17-24,12-14-23)16-19-5-3-2-4-6-19/h2-10,24H,11-17H2,1H3
• InChIKey: BBBGOZCCHQAQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6146545
• LogD (pH = 7.4): 3.6146545
• Log P: 3.6146545
• 摩尔折射率: 109.3765 cm^3
• 极化性: 42.41265 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: 4.75
• LOG S: -4.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5