N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 474228
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)CCN1OCCC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCN1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-13-8-20(9-14-22)18-23(15-10-19-6-3-2-4-7-19)21(25)11-16-24-12-5-17-26-24/h2-4,6-7,20H,5,8-18H2,1H3
• InChIKey: IAPZLPXOGYCKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(2-phenylethyl)propanamide
• 别名: 3-(2-isoxazolidinyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6293749
• LogD (pH = 7.4): -0.014663442
• Log P: 1.547616
• 摩尔折射率: 105.873 cm^3
• 极化性: 41.452236 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: 2.77
• LOG S: -0.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8