2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 658427
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O4/c1-24-14-15-5-6-16(25-15)18(23)21-11-9-19(10-12-21)13-17(22)20-7-3-2-4-8-20/h5-6H,2-4,7-14H2,1H3
• InChIKey: NIAVUCQJCVAPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30261114
• LogD (pH = 7.4): -0.061000463
• Log P: -0.05685872
• 摩尔折射率: 94.6576 cm^3
• 极化性: 35.99064 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5