6-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 838741
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H23N5O2/c21-13-16-3-6-19(22-14-16)24-9-11-25(12-10-24)20(26)18-5-4-17(27-18)15-23-7-1-2-8-23/h3-6,14H,1-2,7-12,15H2
• InChIKey: IPZXFCWXZZBGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8000086
• LogD (pH = 7.4): 0.9502903
• Log P: 1.5698013
• 摩尔折射率: 103.7087 cm^3
• 极化性: 38.356804 Å^3
• 极化表面积: 76.61 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: 0.88
• LOG S: -2.88
• 极化表面积: 76.61 Å^2
• 可自由旋转的化学键: 4