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

• ChemBase编号: 327014
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C1(=O)N(CCNC(=O)c2cc(OC3CCN(CC3)C3CCCC3)ccc2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N3O4/c26-21(23-10-13-25-14-15-28-22(25)27)17-4-3-7-20(16-17)29-19-8-11-24(12-9-19)18-5-1-2-6-18/h3-4,7,16,18-19H,1-2,5-6,8-15H2,(H,23,26)
• InChIKey: CKOWUBBPTYAKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4181212
• LogD (pH = 7.4): -0.12602499
• Log P: 1.9647039
• 摩尔折射率: 110.3055 cm^3
• 极化性: 42.72076 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7