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

• ChemBase编号: 343198
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(Cc2nc([nH]c2)CC2CCCC2)C(c2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H28N4/c1-2-8-16(7-1)13-20-22-14-17(23-20)15-24-12-6-4-10-19(24)18-9-3-5-11-21-18/h3,5,9,11,14,16,19H,1-2,4,6-8,10,12-13,15H2,(H,22,23)
• InChIKey: GJLDSBOSCCPFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 13.258973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0653768
• LogD (pH = 7.4): 3.4000463
• Log P: 3.5088391
• 摩尔折射率: 96.4711 cm^3
• 极化性: 37.937534 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5