ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 673443
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(=O)OCC)CCC(NCC(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3/c1-2-24-17(23)21-9-7-14(8-10-21)19-12-16(22)20-11-13-5-3-4-6-15(13)18/h3-6,14,19H,2,7-12H2,1H3,(H,20,22)
• InChIKey: FWUGKIVNELLXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.46192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2242594
• LogD (pH = 7.4): -0.7307037
• Log P: 0.7988129
• 摩尔折射率: 88.4204 cm^3
• 极化性: 34.200497 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7