N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 864412
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CCCCC1=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-8-6-15(7-9-16)17(22-10-3-4-11-22)13-21-18(24)14-23-12-2-1-5-19(23)25/h6-9,17H,1-5,10-14H2,(H,21,24)
• InChIKey: YYQNUPHUCHZNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.865535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94525015
• LogD (pH = 7.4): 0.7862448
• Log P: 1.3347363
• 摩尔折射率: 94.6184 cm^3
• 极化性: 36.42635 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6