ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 786264
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccnc1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O3/c1-2-27-20(26)21(14-16-5-3-7-18(22)13-16)8-11-24(12-9-21)19(25)17-6-4-10-23-15-17/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
• InChIKey: NCPNEGRPRYODJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(3-pyridinylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9015214
• LogD (pH = 7.4): 2.9064047
• Log P: 2.9064674
• 摩尔折射率: 100.0859 cm^3
• 极化性: 38.150223 Å^3
• 极化表面积: 59.5 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: 2.32
• LOG S: -3.65
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4