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

• ChemBase编号: 433013
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2CCCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-21(16-18-4-2-1-3-5-18)25-13-8-20(9-14-25)22-24-12-15-26(22)17-19-6-10-23-11-7-19/h6-7,10-12,15,18,20H,1-5,8-9,13-14,16-17H2
• InChIKey: MIALRLWZANVXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(cyclohexylacetyl)-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): 1.7942618
• LogD (pH = 7.4): 2.6906538
• Log P: 2.723941
• 摩尔折射率: 106.5807 cm^3
• 极化性: 41.28676 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: 2.75
• LOG S: -2.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5