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

• ChemBase编号: 648064
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CC1CCCC1
• InChI: InChI=1S/C21H28N4O/c26-20(15-17-5-1-2-6-17)24-12-8-18(9-13-24)21-23-11-14-25(21)16-19-7-3-4-10-22-19/h3-4,7,10-11,14,17-18H,1-2,5-6,8-9,12-13,15-16H2
• InChIKey: CTGUTRBJZFJKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-({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): 1.60669
• LogD (pH = 7.4): 2.331943
• Log P: 2.3608444
• 摩尔折射率: 101.4575 cm^3
• 极化性: 39.44698 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