N-(3-hydroxypropyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 420467
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(Sc2ncccn2)oc(cc1)CN1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H24N4O3S/c23-11-3-9-19-17(24)14-4-1-10-22(12-14)13-15-5-6-16(25-15)26-18-20-7-2-8-21-18/h2,5-8,14,23H,1,3-4,9-13H2,(H,19,24)
• InChIKey: BXLKYVQHNYIQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3930675
• LogD (pH = 7.4): 0.36450338
• Log P: 1.0238147
• 摩尔折射率: 101.6438 cm^3
• 极化性: 39.140957 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8