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

• ChemBase编号: 658892
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)Cc1cc(CN2CC(OCc3cnccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-5-19(13-20(6-1)16-26-12-4-10-24-26)15-25-11-3-8-22(17-25)27-18-21-7-2-9-23-14-21/h1-2,4-7,9-10,12-14,22H,3,8,11,15-18H2
• InChIKey: KVZIZXGLFQRAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-[({1-[3-(1H-pyrazol-1-ylmethyl)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): 0.065900244
• LogD (pH = 7.4): 1.8482827
• Log P: 2.9923654
• 摩尔折射率: 118.8271 cm^3
• 极化性: 41.56985 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: 2.04
• LOG S: -1.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7