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

• ChemBase编号: 739198
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(oc(cc1)C)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C22H29N3O2/c1-18-8-9-21(27-18)20-7-3-2-6-19(20)16-23-12-14-24(15-13-23)17-22(26)25-10-4-5-11-25/h2-3,6-9H,4-5,10-17H2,1H3
• InChIKey: HYFLDKLRMHAZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[2-(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): 0.0059015
• LogD (pH = 7.4): 1.7130194
• Log P: 2.1929858
• 摩尔折射率: 108.5688 cm^3
• 极化性: 42.988865 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