2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 660737
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(N2CCN(CCC(=O)N3CC(CCC3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C19H27N5O/c1-16-4-3-8-24(15-16)18(25)6-9-22-10-12-23(13-11-22)19-17(14-20)5-2-7-21-19/h2,5,7,16H,3-4,6,8-13,15H2,1H3
• InChIKey: DOVUZPXJJBNEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]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): -0.19228855
• LogD (pH = 7.4): 1.4155204
• Log P: 1.732035
• 摩尔折射率: 99.4281 cm^3
• 极化性: 37.62087 Å^3
• 极化表面积: 63.47 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.11
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4