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

• ChemBase编号: 750380
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(CN(C(=O)CCNC(=O)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCNC(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O4/c1-3-27-19(26)20(13-16-5-7-17(21)8-6-16)10-4-12-23(14-20)18(25)9-11-22-15(2)24/h5-8H,3-4,9-14H2,1-2H3,(H,22,24)
• InChIKey: SBGKAUWNALLBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-acetamidopropanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-acetamidopropanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetyl-beta-alanyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.472103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5576022
• LogD (pH = 7.4): 1.5576023
• Log P: 1.5576023
• 摩尔折射率: 98.9212 cm^3
• 极化性: 38.285393 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6