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

• ChemBase编号: 850076
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: C(=O)(NCc1cc(c(cc1)C)F)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C26H28FN3O2/c1-19-5-6-20(16-25(19)27)17-29-26(31)21-7-9-23(10-8-21)32-24-11-14-30(15-12-24)18-22-4-2-3-13-28-22/h2-10,13,16,24H,11-12,14-15,17-18H2,1H3,(H,29,31)
• InChIKey: GFOOVZHMKLYOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.223255
• LogD (pH = 7.4): 3.6883695
• Log P: 3.885566
• 摩尔折射率: 123.7511 cm^3
• 极化性: 47.223408 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7