1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(furan-2-ylmethyl)-1-methylurea

• ChemBase编号: 381894
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)NCc1occc1
• Canonical SMILES: CN(C(=O)NCc1ccco1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-22(19(24)21-12-17-8-5-11-25-17)16-7-4-10-23(14-16)13-15-6-2-3-9-18(15)20/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3,(H,21,24)
• InChIKey: IRQGUQDMNCDIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(furan-2-ylmethyl)-1-methylurea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(furan-2-ylmethyl)-1-methylurea
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N'-(2-furylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.093455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5024583
• LogD (pH = 7.4): 2.1177855
• Log P: 2.443298
• 摩尔折射率: 94.8955 cm^3
• 极化性: 36.16829 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5