3-(3-chloro-2-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 326541
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)F)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1F)Cl)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H20ClFN4O/c19-15-5-3-6-16(17(15)20)23-18(25)22-13-7-10-24(11-8-13)12-14-4-1-2-9-21-14/h1-6,9,13H,7-8,10-12H2,(H2,22,23,25)
• InChIKey: YYEQGKNWUNXQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(3-chloro-2-fluorophenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-(3-chloro-2-fluorophenyl)-N'-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.396609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7967956
• LogD (pH = 7.4): 2.2642307
• Log P: 2.462912
• 摩尔折射率: 96.9002 cm^3
• 极化性: 36.62859 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4