N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 526015
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C1(=O)N(CC(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)CCO1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CN1CCOC1=O
• InChI: InChI=1S/C25H32N4O3/c1-20-5-2-3-7-23(20)18-27-11-8-21(9-12-27)16-29(17-22-6-4-10-26-15-22)24(30)19-28-13-14-32-25(28)31/h2-7,10,15,21H,8-9,11-14,16-19H2,1H3
• InChIKey: UWDMYZWANRPUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.338154
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1494029
• LogD (pH = 7.4): 0.40611467
• Log P: 2.2153249
• 摩尔折射率: 123.9927 cm^3
• 极化性: 47.902023 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.9
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8