3,5-dichloro-4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 834059
• 分子式: C16H20Cl2N4
• 平均质量: 339.2628
• 单一同位素质量: 338.10650202
• SMILES: n1(c(ncc1)C)CC1CN(Cc2c(Cl)cncc2Cl)CCC1
• Canonical SMILES: Clc1cncc(c1CN1CCCC(C1)Cn1ccnc1C)Cl
• InChI: InChI=1S/C16H20Cl2N4/c1-12-20-4-6-22(12)10-13-3-2-5-21(9-13)11-14-15(17)7-19-8-16(14)18/h4,6-8,13H,2-3,5,9-11H2,1H3
• InChIKey: ANNIWIPIAVGBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3,5-dichloro-4-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 3,5-dichloro-4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34787443
• LogD (pH = 7.4): 1.9550741
• Log P: 2.4453702
• 摩尔折射率: 90.5858 cm^3
• 极化性: 34.99984 Å^3
• 极化表面积: 33.95 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: 2.34
• LOG S: -2.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4