N-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 843986
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCc2cc(c(cc2)C)F)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C28H32FN3O2/c1-20-3-4-22(17-27(20)29)19-30-23-13-15-32(16-14-23)25-9-7-24(8-10-25)31-28(33)18-21-5-11-26(34-2)12-6-21/h3-12,17,23,30H,13-16,18-19H2,1-2H3,(H,31,33)
• InChIKey: WEBMAOWYLHYVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
• 别名: N-(4-{4-[(3-fluoro-4-methylbenzyl)amino]-1-piperidinyl}phenyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.493005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8362887
• LogD (pH = 7.4): 2.9099278
• Log P: 5.0200233
• 摩尔折射率: 136.5613 cm^3
• 极化性: 51.310486 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.8
• LOG S: -6.8
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7