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

• ChemBase编号: 821658
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(CCN1OCCC1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C22H35N3O3/c1-23(22(26)11-16-25-12-5-17-28-25)18-19-8-13-24(14-9-19)15-10-20-6-3-4-7-21(20)27-2/h3-4,6-7,19H,5,8-18H2,1-2H3
• InChIKey: WLPSIDLNQFPFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7220486
• LogD (pH = 7.4): -0.06078534
• Log P: 1.3899448
• 摩尔折射率: 112.3362 cm^3
• 极化性: 43.888657 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.11
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8