3-(5-fluoropyridin-3-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea

• ChemBase编号: 515912
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(Nc1cc(F)cnc1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27FN4O2/c19-15-11-16(13-20-12-15)22-17(24)21-14-18(5-3-1-2-4-6-18)23-7-9-25-10-8-23/h11-13H,1-10,14H2,(H2,21,22,24)
• InChIKey: YWFNHWMIPUNXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoropyridin-3-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• IUPAC传统名: 3-(5-fluoropyridin-3-yl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• 别名: N-(5-fluoropyridin-3-yl)-N'-[(1-morpholin-4-ylcycloheptyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.896624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.056706477
• LogD (pH = 7.4): 1.6043538
• Log P: 1.9938682
• 摩尔折射率: 95.1523 cm^3
• 极化性: 36.161716 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4