ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 563780
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(cc(cc3)OC)F)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H30FN3O3/c1-3-27-20(25)24-11-9-23(10-12-24)17-5-4-8-22(15-17)14-16-6-7-18(26-2)13-19(16)21/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3
• InChIKey: SZUWSVVAZOUXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.105785936
• LogD (pH = 7.4): 1.6769894
• Log P: 2.4339952
• 摩尔折射率: 103.2041 cm^3
• 极化性: 39.95707 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.36
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3