6-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}pyridine-2-carbonitrile

• ChemBase编号: 563421
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: N1(CC(Nc2nc(C#N)ccc2)CCC1)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(n1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H19N5/c18-11-14-6-3-8-17(20-14)21-16-7-4-10-22(13-16)12-15-5-1-2-9-19-15/h1-3,5-6,8-9,16H,4,7,10,12-13H2,(H,20,21)
• InChIKey: CTIWKLZLIAXJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}pyridine-2-carbonitrile
• 别名: 6-{[1-(2-pyridinylmethyl)-3-piperidinyl]amino}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 19.667614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39201096
• LogD (pH = 7.4): 1.9066958
• Log P: 2.1372373
• 摩尔折射率: 86.9218 cm^3
• 极化性: 32.950134 Å^3
• 极化表面积: 64.84 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.93
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4