1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 417767
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CSc2ccncc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C21H26N2O2S/c24-17-21(9-6-18-4-2-1-3-5-18)10-14-23(15-11-21)20(25)16-26-19-7-12-22-13-8-19/h1-5,7-8,12-13,24H,6,9-11,14-17H2
• InChIKey: YHLOGYOUZALGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: {4-(2-phenylethyl)-1-[(4-pyridinylthio)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.105085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2685137
• LogD (pH = 7.4): 2.368963
• Log P: 2.370452
• 摩尔折射率: 106.7452 cm^3
• 极化性: 41.509537 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7