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

• ChemBase编号: 693644
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)c1cc(c(CN2CC(OCc3cnccc3)CCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCCC(C1)OCc1cccnc1)n1cccn1
• InChI: InChI=1S/C22H26N4O/c1-18-13-21(26-12-4-10-24-26)8-7-20(18)15-25-11-3-6-22(16-25)27-17-19-5-2-9-23-14-19/h2,4-5,7-10,12-14,22H,3,6,11,15-17H2,1H3
• InChIKey: IYXYFPHXVIYNAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2711407
• LogD (pH = 7.4): 1.953129
• Log P: 3.4392722
• 摩尔折射率: 108.714 cm^3
• 极化性: 42.26403 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: 2.83
• LOG S: -1.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6