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

• ChemBase编号: 658251
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H30N4O/c1-2-5-17(4-1)12-21-23-14-19(24-21)15-25-10-7-20(8-11-25)26-16-18-6-3-9-22-13-18/h3,6,9,13-14,17,20H,1-2,4-5,7-8,10-12,15-16H2,(H,23,24)
• InChIKey: GNINDCOCQZHLJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35148355
• LogD (pH = 7.4): 1.9520092
• Log P: 2.326231
• 摩尔折射率: 103.5815 cm^3
• 极化性: 40.456814 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.93
• LOG S: -1.12
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7