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

• ChemBase编号: 692830
• 分子式: C21H27ClN4O2S
• 平均质量: 434.98268
• 单一同位素质量: 434.1543248
• SMILES: c1(ncc(CN2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)cn1)SC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cnc(nc1)SC)Cl
• InChI: InChI=1S/C21H27ClN4O2S/c1-28-19-7-6-17(22)10-18(19)25-20(27)8-5-15-4-3-9-26(13-15)14-16-11-23-21(29-2)24-12-16/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3,(H,25,27)
• InChIKey: BIABKDMNTYKDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9325128
• LogD (pH = 7.4): 3.585767
• Log P: 3.9630451
• 摩尔折射率: 120.9962 cm^3
• 极化性: 46.00484 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: 3.3
• LOG S: -5.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6