1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 609969
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-6-8-17(9-7-16)25-14-15-4-2-10-20(12-15)19(23)13-21-11-3-5-18(21)22/h6-9,15H,2-5,10-14H2,1H3
• InChIKey: NLQYYJKQQOOCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-(2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.47572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.759157
• LogD (pH = 7.4): 0.759157
• Log P: 0.759157
• 摩尔折射率: 94.0214 cm^3
• 极化性: 36.601383 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6