2-(4-methoxyphenyl)-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 708118
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(ncc(CN2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)cn1)SC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4O2S/c1-27-19-7-5-16(6-8-19)10-20(26)22-11-17-4-3-9-25(14-17)15-18-12-23-21(28-2)24-13-18/h5-8,12-13,17H,3-4,9-11,14-15H2,1-2H3,(H,22,26)
• InChIKey: YICZTRSJMPZLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.144465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6361138
• LogD (pH = 7.4): 2.218272
• Log P: 2.506986
• 摩尔折射率: 114.6998 cm^3
• 极化性: 44.142437 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6