4-methoxy-N-(2-methoxyethyl)-2-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 334550
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cnc(nc2)SC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cnc(nc1)SC)OC
• InChI: InChI=1S/C22H30N4O4S/c1-28-11-8-23-21(27)19-5-4-18(29-2)12-20(19)30-17-6-9-26(10-7-17)15-16-13-24-22(31-3)25-14-16/h4-5,12-14,17H,6-11,15H2,1-3H3,(H,23,27)
• InChIKey: FFPDXOIWMBZNCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41104078
• LogD (pH = 7.4): 1.7018704
• Log P: 1.8200161
• 摩尔折射率: 123.4359 cm^3
• 极化性: 47.159237 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.14
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7