ethyl 1-(1-acetylpiperidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 648932
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)C)CC2)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H30F2N2O3/c1-3-29-21(28)22(14-17-5-6-18(23)13-20(17)24)9-4-10-26(15-22)19-7-11-25(12-8-19)16(2)27/h5-6,13,19H,3-4,7-12,14-15H2,1-2H3
• InChIKey: LOGBHXDZHUPWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1'-acetyl-3-(2,4-difluorobenzyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46611255
• LogD (pH = 7.4): 1.2227201
• Log P: 2.5953808
• 摩尔折射率: 107.0858 cm^3
• 极化性: 41.21722 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4