1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 765719
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)CSc2ccncc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c24-17-21(10-14-26-18-5-2-1-3-6-18)9-4-13-23(16-21)20(25)15-27-19-7-11-22-12-8-19/h1-3,5-8,11-12,24H,4,9-10,13-17H2
• InChIKey: JQICTEIBQZLUGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7435215
• LogD (pH = 7.4): 1.8439709
• Log P: 1.8454598
• 摩尔折射率: 108.0838 cm^3
• 极化性: 42.26171 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8