3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 588522
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2CN(Cc3c(OCC=C)cccc3)CCC2)CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-2-16-26-21-10-4-3-9-20(21)18-23-13-7-8-19(17-23)11-12-22(25)24-14-5-6-15-24/h2-4,9-10,19H,1,5-8,11-18H2
• InChIKey: NZOXXNFIJSQYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[2-(allyloxy)benzyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40318853
• LogD (pH = 7.4): 2.1451592
• Log P: 3.3186626
• 摩尔折射率: 106.8642 cm^3
• 极化性: 41.513245 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8