4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]benzamide

• ChemBase编号: 385217
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(ccc(c2)F)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H27FN2O3/c1-16-2-7-20(25)14-19(16)15-26-23(28)17-5-8-21(9-6-17)30-22-10-12-27(13-11-22)24(29)18-3-4-18/h2,5-9,14,18,22H,3-4,10-13,15H2,1H3,(H,26,28)
• InChIKey: REXIPMBCDREZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3039837
• LogD (pH = 7.4): 3.303984
• Log P: 3.303984
• 摩尔折射率: 113.488 cm^3
• 极化性: 43.02902 Å^3
• 极化表面积: 58.64 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: 2.63
• LOG S: -5.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6