N-[(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 313549
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(ncc(CN2CC(CNC(=O)C)CCC2)cn1)SCc1ccccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-16(25)21-10-18-8-5-9-24(13-18)14-19-11-22-20(23-12-19)26-15-17-6-3-2-4-7-17/h2-4,6-7,11-12,18H,5,8-10,13-15H2,1H3,(H,21,25)
• InChIKey: KSJFHEUROTWMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[2-(benzylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.23404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58643615
• LogD (pH = 7.4): 2.1654575
• Log P: 2.4510124
• 摩尔折射率: 108.1765 cm^3
• 极化性: 41.62944 Å^3
• 极化表面积: 58.12 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: 1.78
• LOG S: -3.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7