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

• ChemBase编号: 433528
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(c2ccccc2)CC)CC1)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-2-22(20-6-4-3-5-7-20)24(29)27-15-10-21(11-16-27)23-26-14-17-28(23)18-19-8-12-25-13-9-19/h3-9,12-14,17,21-22H,2,10-11,15-16,18H2,1H3
• InChIKey: PQBOPEGJVNJRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-phenyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-({2-[1-(2-phenylbutanoyl)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): 2.3140535
• LogD (pH = 7.4): 3.210445
• Log P: 3.2437322
• 摩尔折射率: 114.7008 cm^3
• 极化性: 44.250042 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 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: -3.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6