3-{1-[(3,5-difluorophenyl)methyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase编号: 759760
• 分子式: C23H28F2N2O3
• 平均质量: 418.4768264
• 单一同位素质量: 418.20679921
• SMILES: N1(Cc2cc(cc(c2)F)F)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cc(F)cc(c2)F)cc(c1)OC
• InChI: InChI=1S/C23H28F2N2O3/c1-29-21-11-20(12-22(13-21)30-2)26-23(28)6-5-16-4-3-7-27(14-16)15-17-8-18(24)10-19(25)9-17/h8-13,16H,3-7,14-15H2,1-2H3,(H,26,28)
• InChIKey: GFHCNDRVOIKEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(3,5-difluorophenyl)methyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-[1-(3,5-difluorobenzyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9019128
• LogD (pH = 7.4): 3.6130486
• Log P: 4.1032405
• 摩尔折射率: 113.7182 cm^3
• 极化性: 42.87162 Å^3
• 极化表面积: 50.8 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: 4.54
• LOG S: -5.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6