N-[4-(furan-2-yl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 431463
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H24N4O2S/c1-29-22-23-12-16(13-24-22)14-26-10-2-4-18(15-26)21(27)25-19-8-6-17(7-9-19)20-5-3-11-28-20/h3,5-9,11-13,18H,2,4,10,14-15H2,1H3,(H,25,27)
• InChIKey: NALLEZXLFGHVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6758726
• LogD (pH = 7.4): 3.3139126
• Log P: 3.6689274
• 摩尔折射率: 118.0022 cm^3
• 极化性: 45.752033 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5