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

• ChemBase编号: 728582
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(c(ncc1)C)CC1CN(Cc2ccc(c3cnccc3)cc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C22H26N4/c1-18-24-11-13-26(18)17-20-4-3-12-25(16-20)15-19-6-8-21(9-7-19)22-5-2-10-23-14-22/h2,5-11,13-14,20H,3-4,12,15-17H2,1H3
• InChIKey: KPPGPOHXHWUZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)phenyl]pyridine
• IUPAC传统名: 3-[4-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)phenyl]pyridine
• 别名: 3-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3266637
• LogD (pH = 7.4): 0.8236196
• Log P: 2.8845062
• 摩尔折射率: 106.1124 cm^3
• 极化性: 42.23949 Å^3
• 极化表面积: 33.95 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: 2.59
• LOG S: -2.93
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5