4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 449878
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CCC(=O)N)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C16H21FN2O3/c17-13-4-1-5-14(9-13)22-11-12-3-2-8-19(10-12)16(21)7-6-15(18)20/h1,4-5,9,12H,2-3,6-8,10-11H2,(H2,18,20)
• InChIKey: HFFAGVLDKZXFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: 4-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutanamide
• 别名: 4-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.132406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7320544
• LogD (pH = 7.4): 0.73205453
• Log P: 0.73205453
• 摩尔折射率: 79.8946 cm^3
• 极化性: 30.829317 Å^3
• 极化表面积: 72.63 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: 1.22
• LOG S: -2.49
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6