ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 630858
• 分子式: C24H29F2NO4
• 平均质量: 433.4881664
• 单一同位素质量: 433.20646485
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2c(OCCO)cccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C24H29F2NO4/c1-2-30-23(29)24(15-18-8-9-20(25)14-21(18)26)10-5-11-27(17-24)16-19-6-3-4-7-22(19)31-13-12-28/h3-4,6-9,14,28H,2,5,10-13,15-17H2,1H3
• InChIKey: PCYUKCQZQPLBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[2-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.667143
• LogD (pH = 7.4): 3.4386568
• Log P: 4.2183805
• 摩尔折射率: 114.7316 cm^3
• 极化性: 44.231846 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -3.85
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8