1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 571127
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c3c(ccc2OCC)cccc3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1CN1CCCC(C1)N1CCCC1=O)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21-12-11-17-7-3-4-9-19(17)20(21)16-23-13-5-8-18(15-23)24-14-6-10-22(24)25/h3-4,7,9,11-12,18H,2,5-6,8,10,13-16H2,1H3
• InChIKey: YXENDDBWBOALOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2-ethoxynaphthalen-1-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-ethoxy-1-naphthyl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22635926
• LogD (pH = 7.4): 1.9882263
• Log P: 3.0413623
• 摩尔折射率: 104.6595 cm^3
• 极化性: 41.918144 Å^3
• 极化表面积: 32.78 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: 3.41
• LOG S: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5