N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 457645
• 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)NCc2c(ccc(c2)F)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H29FN2O4/c1-17-3-6-20(25)15-19(17)16-26-24(29)18-4-7-21(8-5-18)31-22-9-12-27(13-10-22)23(28)11-14-30-2/h3-8,15,22H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: FSIAURQZDLOZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(5-fluoro-2-methylbenzyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.01327
• 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: 44.46531 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: 2.81
• LOG S: -5.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7