2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 540817
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(cncc1)c1ccc(CN2CC(C(=O)c3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H22N4O/c26-21(20-5-1-2-10-23-20)18-4-3-12-24(15-18)14-17-6-8-19(9-7-17)25-13-11-22-16-25/h1-2,5-11,13,16,18H,3-4,12,14-15H2
• InChIKey: PDDYYZZCYQATJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidine-3-carbonyl)pyridine
• 别名: {1-[4-(1H-imidazol-1-yl)benzyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27014074
• LogD (pH = 7.4): 1.9244589
• Log P: 2.8292422
• 摩尔折射率: 112.0652 cm^3
• 极化性: 39.873177 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5