2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 735986
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(oc(cc1)C)c1cc(CN2CCN(CC(=O)N3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H29N3O2/c1-18-7-8-21(27-18)20-6-4-5-19(15-20)16-23-11-13-24(14-12-23)17-22(26)25-9-2-3-10-25/h4-8,15H,2-3,9-14,16-17H2,1H3
• InChIKey: CNTSZFAYKVSCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[3-(5-methyl-2-furyl)benzyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16236317
• LogD (pH = 7.4): 1.815715
• Log P: 2.1929858
• 摩尔折射率: 108.5688 cm^3
• 极化性: 42.987934 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5