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

• ChemBase编号: 523582
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H30N4O/c1-2-7-17(6-1)12-21-23-13-19(24-21)14-25-11-5-9-20(15-25)26-16-18-8-3-4-10-22-18/h3-4,8,10,13,17,20H,1-2,5-7,9,11-12,14-16H2,(H,23,24)
• InChIKey: KZUMABZKWMASDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1960616
• LogD (pH = 7.4): 2.6241035
• Log P: 2.8651059
• 摩尔折射率: 102.8385 cm^3
• 极化性: 40.457954 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: 1.91
• LOG S: -1.11
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7