1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 595481
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CSc2ncccn2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-16-20(10-8-17-6-2-1-3-7-17)9-4-13-23(15-20)18(25)14-26-19-21-11-5-12-22-19/h1-3,5-7,11-12,24H,4,8-10,13-16H2
• InChIKey: BBNKRVWFHGTJQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.499243
• LogD (pH = 7.4): 2.4993067
• Log P: 2.4993074
• 摩尔折射率: 105.3584 cm^3
• 极化性: 40.650154 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.17
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7