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

• ChemBase编号: 491093
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(CCN1OCCC1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCO1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H37N3O2/c1-3-25(23(27)12-17-26-13-6-18-28-26)19-21-9-14-24(15-10-21)16-11-22-8-5-4-7-20(22)2/h4-5,7-8,21H,3,6,9-19H2,1-2H3
• InChIKey: GMQXBGVDTDXCJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9019937
• LogD (pH = 7.4): 0.537077
• Log P: 2.4178455
• 摩尔折射率: 115.6628 cm^3
• 极化性: 44.98404 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.58
• LOG S: -1.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8