2-[3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxymethyl]pyridine

• ChemBase编号: 778039
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-3-12-24-21(8-1)19-28-23-10-5-7-20(17-23)18-26-14-4-2-9-22(26)11-16-27-15-6-13-25-27/h1,3,5-8,10,12-13,15,17,22H,2,4,9,11,14,16,18-19H2
• InChIKey: GUJSARYKVDDHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxymethyl]pyridine
• IUPAC传统名: 2-[3-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxymethyl]pyridine
• 别名: 2-{[3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27630308
• LogD (pH = 7.4): 1.8125225
• Log P: 3.5449178
• 摩尔折射率: 122.6674 cm^3
• 极化性: 43.401592 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.23
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8