ethyl 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 734664
• 分子式: C19H28FNO4
• 平均质量: 353.4283232
• 单一同位素质量: 353.2002366
• SMILES: c1(CN2CCC(C(=O)OCC)(CC2)CCOC)c(ccc(c1)OC)F
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(OC)ccc1F)C(=O)OCC
• InChI: InChI=1S/C19H28FNO4/c1-4-25-18(22)19(9-12-23-2)7-10-21(11-8-19)14-15-13-16(24-3)5-6-17(15)20/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: AFJJDRUXPPRWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-fluoro-5-methoxybenzyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9579541
• LogD (pH = 7.4): 2.4608757
• Log P: 2.6825168
• 摩尔折射率: 94.9618 cm^3
• 极化性: 36.880928 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.04
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5