N-benzyl-N-methyl-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 664816
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(=O)N(CC(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)CCO1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)CN1CCOC1=O)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-22(15-18-5-3-2-4-6-18)19(25)8-7-17-9-11-23(12-10-17)20(26)16-24-13-14-28-21(24)27/h2-6,17H,7-16H2,1H3
• InChIKey: IGPZFUNEDCAEKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.4003 cm^3
• 极化性: 40.83619 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.388441
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0543861
• LogD (pH = 7.4): 1.0543863
• Log P: 1.0543863

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.31