4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 374571
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: C1(=O)N(CCNC(=O)c2cc(c(OC3CCN(CC3)C3CCCC3)cc2)OC)CCO1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C23H33N3O5/c1-29-21-16-17(22(27)24-10-13-26-14-15-30-23(26)28)6-7-20(21)31-19-8-11-25(12-9-19)18-4-2-3-5-18/h6-7,16,18-19H,2-5,8-15H2,1H3,(H,24,27)
• InChIKey: DRJKGKLUCQLDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.687152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5558782
• LogD (pH = 7.4): -0.20923528
• Log P: 1.8070327
• 摩尔折射率: 116.7687 cm^3
• 极化性: 45.25738 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.14
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7