ethyl 1-(2,5-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 830392
• 分子式: C24H28FNO5
• 平均质量: 429.4812232
• 单一同位素质量: 429.19515122
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(OC)ccc1OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FNO5/c1-4-31-23(28)24(15-17-6-8-18(25)9-7-17)12-5-13-26(16-24)22(27)20-14-19(29-2)10-11-21(20)30-3/h6-11,14H,4-5,12-13,15-16H2,1-3H3
• InChIKey: POBABNMEGSCIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,5-dimethoxybenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9647045
• LogD (pH = 7.4): 3.9647048
• Log P: 3.9647048
• 摩尔折射率: 115.0152 cm^3
• 极化性: 44.098312 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.5
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4