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

• ChemBase编号: 551638
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-23(10-4-8-20-6-2-1-3-7-20)27-16-5-9-22(19-27)24-26-15-17-28(24)18-21-11-13-25-14-12-21/h1-3,6-7,11-15,17,22H,4-5,8-10,16,18-19H2
• InChIKey: JRUWFPXLWIBWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-phenyl-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-({2-[1-(4-phenylbutanoyl)piperidin-3-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): 2.3855627
• LogD (pH = 7.4): 3.269541
• Log P: 3.301222
• 摩尔折射率: 114.5733 cm^3
• 极化性: 44.251724 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7