3-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 786936
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nccc1)Cc1c(CN2CCC(Oc3cnccc3)CC2)cccc1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-2-6-19(17-25-12-4-11-23-25)18(5-1)16-24-13-8-20(9-14-24)26-21-7-3-10-22-15-21/h1-7,10-12,15,20H,8-9,13-14,16-17H2
• InChIKey: AGJVNCSMASIPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-({1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36151442
• LogD (pH = 7.4): 1.4400517
• Log P: 2.5015144
• 摩尔折射率: 113.944 cm^3
• 极化性: 39.71631 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6