3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 451861
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C1=CCCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H27FN2O2/c22-19-8-5-17(6-9-19)15-23-20(25)10-7-16-11-13-24(14-12-16)21(26)18-3-1-2-4-18/h3,5-6,8-9,16H,1-2,4,7,10-15H2,(H,23,25)
• InChIKey: UOJXRKKVDLHMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.839531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9265726
• LogD (pH = 7.4): 2.9265742
• Log P: 2.9265745
• 摩尔折射率: 100.8423 cm^3
• 极化性: 38.326607 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6