2-(4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 646149
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CC(c1ccc(o1)C(=O)N1CCN(CC1)c1ncccn1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-16(23-10-3-2-4-11-23)17-6-7-18(27-17)19(26)24-12-14-25(15-13-24)20-21-8-5-9-22-20/h5-9,16H,2-4,10-15H2,1H3
• InChIKey: QLFMKFKQHUTWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 2-{4-[5-(1-piperidin-1-ylethyl)-2-furoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.546506
• LogD (pH = 7.4): 1.22295
• Log P: 1.9533393
• 摩尔折射率: 105.4606 cm^3
• 极化性: 39.31405 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4