1-(1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 721220
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC1)C1CCN(CC1)Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H26N2O2/c1-2-14-23-18-7-5-16(6-8-18)15-20-12-9-17(10-13-20)21-11-3-4-19(21)22/h2,5-8,17H,1,3-4,9-15H2
• InChIKey: OMXHLDFFVIQRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[4-(allyloxy)benzyl]piperidin-4-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): -0.65180147
• LogD (pH = 7.4): 1.1222298
• Log P: 1.9689245
• 摩尔折射率: 92.8442 cm^3
• 极化性: 35.98066 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.35
• LOG S: -3.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6