1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 738890
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c1-31-23-25-13-17(14-26-23)16-28-12-6-5-9-20(28)22(29)27-18-10-11-21(24-15-18)30-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-15,20H,5-6,9,12,16H2,1H3,(H,27,29)
• InChIKey: XFRKHGDKNCRELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.69091
• LogD (pH = 7.4): 4.139662
• Log P: 4.149815
• 摩尔折射率: 124.6165 cm^3
• 极化性: 47.365604 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.89
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6