2-phenyl-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 675707
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-21(15-18-5-2-1-3-6-18)25-13-4-7-20(17-25)22-24-12-14-26(22)16-19-8-10-23-11-9-19/h1-3,5-6,8-12,14,20H,4,7,13,15-17H2
• InChIKey: AWVJNNJXOISVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenyl-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(phenylacetyl)-3-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): 1.4964255
• LogD (pH = 7.4): 2.3804038
• Log P: 2.4120848
• 摩尔折射率: 105.3713 cm^3
• 极化性: 40.562782 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: 1.91
• LOG S: -2.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5