N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 721318
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H29F2N3O2/c1-17(30)28-21-8-4-19(5-9-21)16-29-12-2-3-18(15-29)7-11-24(31)27-14-20-6-10-22(25)23(26)13-20/h4-6,8-10,13,18H,2-3,7,11-12,14-16H2,1H3,(H,27,31)(H,28,30)
• InChIKey: GWEWFMIBHNDXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.035908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2360568
• LogD (pH = 7.4): 1.8873383
• Log P: 3.3631978
• 摩尔折射率: 118.709 cm^3
• 极化性: 44.54835 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -5.18
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8