2-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 625709
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CCN(C3CCN(Cc4occc4)CC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H25N5O/c21-15-17-3-1-7-22-20(17)25-12-10-24(11-13-25)18-5-8-23(9-6-18)16-19-4-2-14-26-19/h1-4,7,14,18H,5-6,8-13,16H2
• InChIKey: PLCLWQATBDHXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[1-(2-furylmethyl)piperidin-4-yl]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): -1.6811467
• LogD (pH = 7.4): 0.683912
• Log P: 1.9728165
• 摩尔折射率: 102.8695 cm^3
• 极化性: 38.869045 Å^3
• 极化表面积: 59.54 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: 0.97
• LOG S: -1.85
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 4