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

• ChemBase编号: 787317
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cnc(nc3)SC)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cnc(nc1)SC)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N4O3S/c1-28-19-6-3-16(21(27)25-17-4-5-17)11-20(19)29-18-7-9-26(10-8-18)14-15-12-23-22(30-2)24-13-15/h3,6,11-13,17-18H,4-5,7-10,14H2,1-2H3,(H,25,27)
• InChIKey: RSJLMCKYAYWIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9542103
• LogD (pH = 7.4): 2.2218564
• Log P: 2.3325562
• 摩尔折射率: 119.6036 cm^3
• 极化性: 45.726692 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.67
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6