N-[2-(4-fluorophenyl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 525420
• 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)NCCc2ccc(F)cc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O4/c1-30-17-13-23(28)27-15-11-22(12-16-27)31-21-8-4-19(5-9-21)24(29)26-14-10-18-2-6-20(25)7-3-18/h2-9,22H,10-17H2,1H3,(H,26,29)
• InChIKey: YOSIKOYCYURMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3623185
• LogD (pH = 7.4): 2.3623188
• Log P: 2.3623188
• 摩尔折射率: 116.9554 cm^3
• 极化性: 44.542385 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8