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

• ChemBase编号: 473231
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c21-12-16-1-2-19(22-13-16)24-3-5-25(6-4-24)20(26)17-11-18(28-15-17)14-23-7-9-27-10-8-23/h1-2,11,13,15H,3-10,14H2
• InChIKey: ARCWFJVRAJHCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6951315
• LogD (pH = 7.4): 1.0193188
• Log P: 1.0255023
• 摩尔折射率: 105.3647 cm^3
• 极化性: 39.070824 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4