2-(3-fluorophenyl)-N-[4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 340447
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(CC1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C28H32FN3O2/c1-34-27-7-3-4-21(19-27)12-15-30-24-13-16-32(17-14-24)26-10-8-25(9-11-26)31-28(33)20-22-5-2-6-23(29)18-22/h2-11,18-19,24,30H,12-17,20H2,1H3,(H,31,33)
• InChIKey: GPNRHVOBJGAINN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5653965
• LogD (pH = 7.4): 2.1894577
• Log P: 4.795263
• 摩尔折射率: 136.2751 cm^3
• 极化性: 51.312073 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.72
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8