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

• ChemBase编号: 580692
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C25H28FN3O2/c1-28(25(30)24-16-23(27-31-24)21-7-3-2-4-8-21)17-20-6-5-14-29(18-20)15-13-19-9-11-22(26)12-10-19/h2-4,7-12,16,20H,5-6,13-15,17-18H2,1H3
• InChIKey: WZWZJEGZHXCSNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1454473
• LogD (pH = 7.4): 2.796021
• Log P: 4.27366
• 摩尔折射率: 120.7678 cm^3
• 极化性: 46.643085 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: -5.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7