3-({2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 348889
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)C1CCC=CC1
• InChI: InChI=1S/C21H26N4O/c26-21(19-6-2-1-3-7-19)24-12-8-18(9-13-24)20-23-11-14-25(20)16-17-5-4-10-22-15-17/h1-2,4-5,10-11,14-15,18-19H,3,6-9,12-13,16H2
• InChIKey: RJBSMYYRERDGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(cyclohex-3-en-1-ylcarbonyl)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): 1.3446529
• LogD (pH = 7.4): 2.142585
• Log P: 2.173418
• 摩尔折射率: 103.1222 cm^3
• 极化性: 39.205383 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: 1.9
• LOG S: -2.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4