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

• ChemBase编号: 450244
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1cccc(c1)F)COc1ccccc1
• InChI: InChI=1S/C27H30FN3O2/c28-22-6-4-5-21(19-22)13-16-29-23-14-17-31(18-15-23)25-11-9-24(10-12-25)30-27(32)20-33-26-7-2-1-3-8-26/h1-12,19,23,29H,13-18,20H2,(H,30,32)
• InChIKey: CTCZIWZISOIHKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4083078
• LogD (pH = 7.4): 2.0724442
• Log P: 4.635498
• 摩尔折射率: 131.0521 cm^3
• 极化性: 49.472977 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: 4.43
• LOG S: -6.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9