1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(2-methoxyethyl)-1-methylurea

• ChemBase编号: 750210
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)NCCOC
• Canonical SMILES: COCCNC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C19H30FN3O2/c1-22(19(24)21-10-14-25-2)15-16-7-11-23(12-8-16)13-9-17-5-3-4-6-18(17)20/h3-6,16H,7-15H2,1-2H3,(H,21,24)
• InChIKey: WILRVFNTCSROFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(2-methoxyethyl)-1-methylurea
• IUPAC传统名: 1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(2-methoxyethyl)-1-methylurea
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'-(2-methoxyethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 15.4955635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0091332
• LogD (pH = 7.4): 0.7335673
• Log P: 1.9034619
• 摩尔折射率: 98.7293 cm^3
• 极化性: 37.691547 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8