3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 481404
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)N1CCOC1=O)c1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-4-6-15(13-14)17(20(2)3)18(23)21-9-7-16(8-10-21)22-11-12-25-19(22)24/h4-6,13,16-17H,7-12H2,1-3H3
• InChIKey: LPJGFHUGKYKXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(dimethylamino)(3-methylphenyl)acetyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43256637
• LogD (pH = 7.4): 1.1601508
• Log P: 1.4598798
• 摩尔折射率: 96.4643 cm^3
• 极化性: 37.371746 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4