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

• ChemBase编号: 657020
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc(OC)ccc3)CC2)cn1)SC
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H28N4O2S/c1-27-19-5-3-4-18(12-19)24-20(26)7-6-16-8-10-25(11-9-16)15-17-13-22-21(28-2)23-14-17/h3-5,12-14,16H,6-11,15H2,1-2H3,(H,24,26)
• InChIKey: CVMSQNMUUULUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0950536
• LogD (pH = 7.4): 2.8017604
• Log P: 3.2810469
• 摩尔折射率: 116.2684 cm^3
• 极化性: 44.133137 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: 2.98
• LOG S: -4.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6