1-(4-chloro-3-fluorophenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea

• ChemBase编号: 616773
• 分子式: C17H22ClFN4O2
• 平均质量: 368.8335832
• 单一同位素质量: 368.14153186
• SMILES: C(=O)(N1CCC(NC(=O)Nc2cc(c(cc2)Cl)F)CC1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)Cl)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22ClFN4O2/c18-14-4-3-13(11-15(14)19)21-16(24)20-12-5-9-23(10-6-12)17(25)22-7-1-2-8-22/h3-4,11-12H,1-2,5-10H2,(H2,20,21,24)
• InChIKey: FKVHERYXPCLGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorophenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• IUPAC传统名: 1-(4-chloro-3-fluorophenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• 别名: N-(4-chloro-3-fluorophenyl)-N'-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.060321
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6211375
• LogD (pH = 7.4): 1.6211369
• Log P: 1.6211379
• 摩尔折射率: 95.249 cm^3
• 极化性: 35.48167 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2