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

• ChemBase编号: 846611
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(c(ncc1)c1ncccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)Cn1ccnc1c1ccccn1
• InChI: InChI=1S/C19H26N4/c1-2-6-17(5-1)22-12-8-16(9-13-22)15-23-14-11-21-19(23)18-7-3-4-10-20-18/h3-4,7,10-11,14,16-17H,1-2,5-6,8-9,12-13,15H2
• InChIKey: KLNSSYCLBKBGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3686628
• LogD (pH = 7.4): 0.30493054
• Log P: 3.1135087
• 摩尔折射率: 103.1645 cm^3
• 极化性: 36.792736 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4