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

• ChemBase编号: 452875
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c(OCC=C)cccc1)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H24N2O3/c1-2-14-24-17-7-4-3-6-16(17)19(23)20-12-9-15(10-13-20)21-11-5-8-18(21)22/h2-4,6-7,15H,1,5,8-14H2
• InChIKey: AOEUXXFZYFZUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(allyloxy)benzoyl]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): 1.32552
• LogD (pH = 7.4): 1.3255203
• Log P: 1.3255203
• 摩尔折射率: 93.1733 cm^3
• 极化性: 35.45024 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: 1.39
• LOG S: -2.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5