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

• ChemBase编号: 394463
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(18-3-1-2-4-18)23-12-7-17(8-13-23)19-22-11-14-24(19)15-16-5-9-21-10-6-16/h5-6,9-11,14,17-18H,1-4,7-8,12-13,15H2
• InChIKey: IULUYJDLUZNJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1610917
• LogD (pH = 7.4): 2.0574837
• Log P: 2.090771
• 摩尔折射率: 97.4046 cm^3
• 极化性: 37.602585 Å^3
• 极化表面积: 51.02 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: 1.65
• LOG S: -1.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4