1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 500732
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccccc1CN1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c23-20-10-4-2-8-18(20)17-26(14-15-27)22(28)24-21-11-5-3-9-19(21)16-25-12-6-1-7-13-25/h2-5,8-11,27H,1,6-7,12-17H2,(H,24,28)
• InChIKey: RTYSQRBWGNRBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.916917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49602902
• LogD (pH = 7.4): 2.260285
• Log P: 3.2935987
• 摩尔折射率: 111.1971 cm^3
• 极化性: 41.732582 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.43
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7