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

• ChemBase编号: 690249
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1cocc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C20H22F2N2O3/c21-17-5-3-15(10-18(17)22)11-23-19(25)6-4-14-2-1-8-24(12-14)20(26)16-7-9-27-13-16/h3,5,7,9-10,13-14H,1-2,4,6,8,11-12H2,(H,23,25)
• InChIKey: CQLFXFCXQOOOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(3-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.811612
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6223285
• LogD (pH = 7.4): 2.6223285
• Log P: 2.6223288
• 摩尔折射率: 96.6885 cm^3
• 极化性: 36.117725 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.61
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6