1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 393025
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)CSc2ncccn2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-22(13-16-7-3-2-4-8-16)17-9-5-12-23(14-17)18(24)15-25-19-20-10-6-11-21-19/h2-4,6-8,10-11,17H,5,9,12-15H2,1H3
• InChIKey: BDDBFHUNURQUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N-benzyl-N-methyl-1-[(2-pyrimidinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.717733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6822605
• LogD (pH = 7.4): 1.0099528
• Log P: 2.3724797
• 摩尔折射率: 103.1179 cm^3
• 极化性: 39.79072 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6