2-cyclopentyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 672850
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CC1CCCC1
• InChI: InChI=1S/C21H28N4O/c26-20(15-17-3-1-2-4-17)24-12-7-19(8-13-24)21-23-11-14-25(21)16-18-5-9-22-10-6-18/h5-6,9-11,14,17,19H,1-4,7-8,12-13,15-16H2
• InChIKey: AQROHPMNOKSQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(cyclopentylacetyl)piperidin-4-yl]-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): 1.3496932
• LogD (pH = 7.4): 2.2460852
• Log P: 2.2793725
• 摩尔折射率: 101.9797 cm^3
• 极化性: 39.44446 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.18
• LOG S: -2.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5