N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 525909
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(CCN1OCCC1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(21(26)9-14-25-10-3-15-27-25)17-19-7-12-24(13-8-19)11-6-18-4-2-5-20(22)16-18/h2,4-5,16,19H,3,6-15,17H2,1H3
• InChIKey: MYCKWYHZBFYVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-(2-isoxazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2390695
• LogD (pH = 7.4): 0.49948347
• Log P: 1.690318
• 摩尔折射率: 106.0894 cm^3
• 极化性: 41.02745 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8