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

• ChemBase编号: 694462
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)Cc1ccc(CN2CCC(CC2)OCc2cnccc2)cc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-3-21(15-23-10-1)18-27-22-8-13-25(14-9-22)16-19-4-6-20(7-5-19)17-26-12-2-11-24-26/h1-7,10-12,15,22H,8-9,13-14,16-18H2
• InChIKey: BZHJROMMDWHKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62940747
• LogD (pH = 7.4): 1.0849382
• Log P: 2.5349627
• 摩尔折射率: 119.0479 cm^3
• 极化性: 41.569817 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.29
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7