N-cyclopentyl-4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutanamide

• ChemBase编号: 662828
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)17-13-22(11-12-25-17)19(24)10-9-18(23)21-16-3-1-2-4-16/h5-8,16-17H,1-4,9-13H2,(H,21,23)
• InChIKey: LWCKJDTWODQXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[2-(4-fluorophenyl)morpholin-4-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.438881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7218034
• LogD (pH = 7.4): 1.7218035
• Log P: 1.7218035
• 摩尔折射率: 91.8584 cm^3
• 极化性: 35.61668 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5