ethyl 1-(2-cyclopentylacetyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 465949
• 分子式: C22H30FNO3
• 平均质量: 375.4769032
• 单一同位素质量: 375.22097205
• SMILES: C1(CN(C(=O)CC2CCCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H30FNO3/c1-2-27-21(26)22(15-18-10-5-6-11-19(18)23)12-7-13-24(16-22)20(25)14-17-8-3-4-9-17/h5-6,10-11,17H,2-4,7-9,12-16H2,1H3
• InChIKey: MYDDHQHINBDECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2834067
• LogD (pH = 7.4): 4.2834077
• Log P: 4.2834077
• 摩尔折射率: 102.5946 cm^3
• 极化性: 39.975296 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.85
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5