N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 663669
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: C1(=O)N(CC(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)CCO1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CN1CCOC1=O
• InChI: InChI=1S/C21H35N3O4/c25-20(16-23-11-13-28-21(23)26)24(15-19-6-3-12-27-19)14-17-7-9-22(10-8-17)18-4-1-2-5-18/h17-19H,1-16H2
• InChIKey: QKARXKLMAVZFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.359985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2106423
• LogD (pH = 7.4): -1.2566584
• Log P: 1.2439206
• 摩尔折射率: 106.5511 cm^3
• 极化性: 41.852108 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 2.42
• LOG S: -1.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7