2-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 595958
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(OCc3ncccc3)ccc2)CC1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-25-14-11-24-22(25)19-8-12-26(13-9-19)16-18-5-4-7-21(15-18)27-17-20-6-2-3-10-23-20/h2-7,10-11,14-15,19H,8-9,12-13,16-17H2,1H3
• InChIKey: DHXGUUCIVZFMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(3-{[4-(1-methyl-1H-imidazol-2-yl)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): -0.72681856
• LogD (pH = 7.4): 1.5686293
• Log P: 2.843217
• 摩尔折射率: 107.0858 cm^3
• 极化性: 41.483086 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: 1.97
• LOG S: -1.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6