N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 460016
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N(CCNC(=O)c2ccc(CN3CCCCC3)cc2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(19-8-11-21-12-13-24-18(21)23)16-6-4-15(5-7-16)14-20-9-2-1-3-10-20/h4-7H,1-3,8-14H2,(H,19,22)
• InChIKey: BDLSPQROSGSQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.918571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.641716
• LogD (pH = 7.4): -0.025128547
• Log P: 1.5326301
• 摩尔折射率: 92.6627 cm^3
• 极化性: 35.394554 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6