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

• ChemBase编号: 624069
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC2)cn1)SC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H30N4O3S/c1-28-18-5-6-19(20(12-18)29-2)25-21(27)7-4-16-8-10-26(11-9-16)15-17-13-23-22(30-3)24-14-17/h5-6,12-14,16H,4,7-11,15H2,1-3H3,(H,25,27)
• InChIKey: LACXRFQLSQAZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93738234
• LogD (pH = 7.4): 2.6440878
• Log P: 3.1233757
• 摩尔折射率: 122.7316 cm^3
• 极化性: 46.6556 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.33
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6