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

• ChemBase编号: 460590
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c1(ncc(CN2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)cn1)SC
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cnc(nc2)SC)cc(c1)OC
• InChI: InChI=1S/C22H30N4O3S/c1-28-19-9-18(10-20(11-19)29-2)25-21(27)7-6-16-5-4-8-26(14-16)15-17-12-23-22(30-3)24-13-17/h9-13,16H,4-8,14-15H2,1-3H3,(H,25,27)
• InChIKey: XOVGVMZRBWCTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1707968
• LogD (pH = 7.4): 2.8240557
• Log P: 3.2013292
• 摩尔折射率: 122.6546 cm^3
• 极化性: 46.655037 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: 3.0
• LOG S: -4.75
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6