2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 682222
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: c1(CC(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(onc1C)C
• Canonical SMILES: COCCN(C(=O)Cc1c(C)noc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O3/c1-17-21(18(2)30-25-17)14-23(28)27(12-13-29-3)15-19-8-10-26(11-9-19)16-20-6-4-5-7-22(20)24/h4-7,19H,8-16H2,1-3H3
• InChIKey: CWHUPPOVZAVBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23531644
• LogD (pH = 7.4): 1.5313151
• Log P: 2.254487
• 摩尔折射率: 116.306 cm^3
• 极化性: 43.902042 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.64
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8