3-(6-fluoropyridin-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 493102
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: C(=O)(Nc1cnc(F)cc1)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H21FN4O/c19-17-8-7-16(12-20-17)22-18(24)21-11-14-3-5-15(6-4-14)13-23-9-1-2-10-23/h3-8,12H,1-2,9-11,13H2,(H2,21,22,24)
• InChIKey: VLSSKYLKQLESSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-fluoropyridin-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(6-fluoropyridin-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-[4-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 12.349863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8580557
• LogD (pH = 7.4): 0.5198725
• Log P: 2.4917142
• 摩尔折射率: 94.2649 cm^3
• 极化性: 34.697903 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5