4-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-3-methoxybenzamide

• ChemBase编号: 459770
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: C(=O)(NC(c1ccc(cc1)F)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN2O4/c1-15(17-4-7-19(24)8-5-17)25-23(28)18-6-9-21(22(14-18)29-3)30-20-10-12-26(13-11-20)16(2)27/h4-9,14-15,20H,10-13H2,1-3H3,(H,25,28)
• InChIKey: HPMHPKQYLWEBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[1-(4-fluorophenyl)ethyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.783822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.26967
• LogD (pH = 7.4): 2.2696702
• Log P: 2.2696702
• 摩尔折射率: 111.9296 cm^3
• 极化性: 42.69103 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5