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

• ChemBase编号: 672525
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H25N5O2/c22-14-17-4-1-7-23-20(17)25-9-11-26(12-10-25)21(27)18-5-2-8-24(15-18)16-19-6-3-13-28-19/h1,3-4,6-7,13,18H,2,5,8-12,15-16H2
• InChIKey: XZEPBADHNKGUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}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): -1.1094954
• LogD (pH = 7.4): 0.63110375
• Log P: 1.8154379
• 摩尔折射率: 107.2619 cm^3
• 极化性: 40.40364 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: 1.11
• LOG S: -3.18
• 极化表面积: 76.61 Å^2
• 可自由旋转的化学键: 4