4-{[2-(1-cyclobutanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 407123
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)C1CCC1
• InChI: InChI=1S/C19H24N4O/c24-19(16-3-1-4-16)23-11-2-5-17(14-23)18-21-10-12-22(18)13-15-6-8-20-9-7-15/h6-10,12,16-17H,1-5,11,13-14H2
• InChIKey: LSOROBOTUIOFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-cyclobutanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-cyclobutanecarbonylpiperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 4-({2-[1-(cyclobutylcarbonyl)-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): 0.8864502
• LogD (pH = 7.4): 1.7704288
• Log P: 1.8021098
• 摩尔折射率: 92.6496 cm^3
• 极化性: 35.76109 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4