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

• ChemBase编号: 455981
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(=O)C2CC=CC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C1CC=CC1
• InChI: InChI=1S/C21H26F2N2O2/c22-18-9-7-16(12-19(18)23)13-24-20(26)10-8-15-4-3-11-25(14-15)21(27)17-5-1-2-6-17/h1-2,7,9,12,15,17H,3-6,8,10-11,13-14H2,(H,24,26)
• InChIKey: BYUUHWPMASLSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(cyclopent-3-en-1-ylcarbonyl)piperidin-3-yl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.322733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9349194
• LogD (pH = 7.4): 2.9349205
• Log P: 2.9349205
• 摩尔折射率: 101.2224 cm^3
• 极化性: 38.030125 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: 2.61
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6