methyl 6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 817299
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(N2CC(COc3ccc(F)cc3)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3/c1-24-18(23)16-9-17(21-12-20-16)22-8-2-3-13(10-22)11-25-15-6-4-14(19)5-7-15/h4-7,9,12-13H,2-3,8,10-11H2,1H3
• InChIKey: IINJQMWBAIUZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2382646
• LogD (pH = 7.4): 3.23863
• Log P: 3.2386348
• 摩尔折射率: 92.0375 cm^3
• 极化性: 34.415504 Å^3
• 极化表面积: 64.55 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: 2.92
• LOG S: -4.21
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6