ethyl 4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxylate

• ChemBase编号: 772461
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FNO2/c1-3-20-15(19)16(7-9-18(2)10-8-16)12-13-5-4-6-14(17)11-13/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: QGIOBIOIWICABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-methyl-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35247666
• LogD (pH = 7.4): 2.1255865
• Log P: 3.043071
• 摩尔折射率: 77.3011 cm^3
• 极化性: 29.961664 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.83
• LOG S: -2.13
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3