1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 371357
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C19H25FN2O3/c20-16-6-3-7-17(11-16)25-14-15-5-4-10-21(12-15)19(24)13-22-9-2-1-8-18(22)23/h3,6-7,11,15H,1-2,4-5,8-10,12-14H2
• InChIKey: PKIJSCILGAXQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.475729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5040989
• LogD (pH = 7.4): 1.5040989
• Log P: 1.5040989
• 摩尔折射率: 92.3756 cm^3
• 极化性: 35.60735 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.45
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5