N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 366345
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C25H28FN3O2/c1-28(25(30)23-17-24(31-27-23)21-5-3-2-4-6-21)18-20-12-15-29(16-13-20)14-11-19-7-9-22(26)10-8-19/h2-10,17,20H,11-16,18H2,1H3
• InChIKey: HSTSKRGEKKPZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0596198
• LogD (pH = 7.4): 2.677724
• Log P: 4.232104
• 摩尔折射率: 120.8666 cm^3
• 极化性: 46.64661 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.95
• LOG S: -5.25
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7