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

• ChemBase编号: 523655
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C1(=O)N(CC(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C24H27N3O4/c28-22(17-27-13-14-31-24(27)30)26-12-4-5-18(16-26)15-25-23(29)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11,18H,4-5,12-17H2,(H,25,29)
• InChIKey: XKDKTJHRISWYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0168042
• LogD (pH = 7.4): 2.0168045
• Log P: 2.0168045
• 摩尔折射率: 116.9656 cm^3
• 极化性: 46.010765 Å^3
• 极化表面积: 78.95 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: 2.53
• LOG S: -4.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6