ethyl 4-{[2-(2-fluorophenoxy)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 665835
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCOc1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCOc1ccccc1F
• InChI: InChI=1S/C16H23FN2O3/c1-2-21-16(20)19-10-7-13(8-11-19)18-9-12-22-15-6-4-3-5-14(15)17/h3-6,13,18H,2,7-12H2,1H3
• InChIKey: SPBQLAANBZILSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(2-fluorophenoxy)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2-fluorophenoxy)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(2-fluorophenoxy)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3558712
• LogD (pH = 7.4): -0.2976052
• Log P: 1.8236727
• 摩尔折射率: 81.5565 cm^3
• 极化性: 31.814526 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.49
• LOG S: -2.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7