5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 511770
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cnc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H17N5O/c1-20-9-6-18-15(20)12-4-7-21(8-5-12)16(22)13-2-3-14(10-17)19-11-13/h2-3,6,9,11-12H,4-5,7-8H2,1H3
• InChIKey: FUUYAQVJVGYLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0975947
• LogD (pH = 7.4): 0.7608518
• Log P: 0.7934853
• 摩尔折射率: 82.2109 cm^3
• 极化性: 30.76392 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.42
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2