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

• ChemBase编号: 359942
• 分子式: C21H27ClN4O3S
• 平均质量: 450.98208
• 单一同位素质量: 450.14923942
• SMILES: c1(ncc(CN2CCC(Oc3c(cc(C(=O)NCCOC)cc3)Cl)CC2)cn1)SC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H27ClN4O3S/c1-28-10-7-23-20(27)16-3-4-19(18(22)11-16)29-17-5-8-26(9-6-17)14-15-12-24-21(30-2)25-13-15/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,23,27)
• InChIKey: MFDAQYVVDVLXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1768374
• LogD (pH = 7.4): 2.464602
• Log P: 2.581732
• 摩尔折射率: 121.7775 cm^3
• 极化性: 46.54019 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: 2.34
• LOG S: -5.1
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7