4-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 487583
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n1(nccc1)Cc1cc(CN2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H24N4/c1-3-18(15-19(4-1)17-25-12-2-9-23-25)16-24-13-7-21(8-14-24)20-5-10-22-11-6-20/h1-6,9-12,15,21H,7-8,13-14,16-17H2
• InChIKey: MUSYVFNBSKMZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• 别名: 4-{1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19406115
• LogD (pH = 7.4): 1.5255269
• Log P: 3.1204925
• 摩尔折射率: 112.7454 cm^3
• 极化性: 38.980183 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.85
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5