N-[(3-fluoro-4-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 498151
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2cc(c(cc2)C)F)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C24H29FN2O4/c1-17-3-4-18(15-22(17)25)16-26-24(29)19-5-7-20(8-6-19)31-21-9-12-27(13-10-21)23(28)11-14-30-2/h3-8,15,21H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: GNNFUQYICKEIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(3-fluoro-4-methylbenzyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.026625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5870788
• LogD (pH = 7.4): 2.587079
• Log P: 2.587079
• 摩尔折射率: 117.2416 cm^3
• 极化性: 44.46678 Å^3
• 极化表面积: 67.87 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: 2.86
• LOG S: -5.51
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7