1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}pent-4-en-1-one

• ChemBase编号: 573930
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N1(C(=O)CCC=C)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O/c1-2-3-9-22(25)24-17-13-21(18-24)20-11-15-23(16-12-20)14-10-19-7-5-4-6-8-19/h2,4-8,20-21H,1,3,9-18H2
• InChIKey: CCUCTMPGDYOVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}pent-4-en-1-one
• 别名: 4-[1-(4-pentenoyl)-3-pyrrolidinyl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.072383404
• LogD (pH = 7.4): 1.345573
• Log P: 3.461345
• 摩尔折射率: 105.187 cm^3
• 极化性: 40.786022 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7