2-chloro-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 363165
• 分子式: C17H23ClN4
• 平均质量: 318.84432
• 单一同位素质量: 318.16112444
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(Cl)cc2)CCCC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H23ClN4/c1-14-19-8-11-21(14)10-7-16-4-2-3-9-22(16)13-15-5-6-17(18)20-12-15/h5-6,8,11-12,16H,2-4,7,9-10,13H2,1H3
• InChIKey: LWZAJJXRODXEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-chloro-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-chloro-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-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): -0.70980525
• LogD (pH = 7.4): 1.605792
• Log P: 2.5212767
• 摩尔折射率: 91.3687 cm^3
• 极化性: 34.974186 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: 1.84
• LOG S: -2.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5