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

• ChemBase编号: 376465
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCN2OCCC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C25H31N3O3/c29-24(13-16-28-15-5-17-31-28)27-14-4-6-20(19-27)18-26-25(30)23-11-9-22(10-12-23)21-7-2-1-3-8-21/h1-3,7-12,20H,4-6,13-19H2,(H,26,30)
• InChIKey: NEFANAQPCRKNKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0804904
• LogD (pH = 7.4): 2.0806544
• Log P: 2.0806565
• 摩尔折射率: 121.5878 cm^3
• 极化性: 48.181534 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7