1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 498896
• 分子式: C14H22ClN3
• 平均质量: 267.79758
• 单一同位素质量: 267.1502254
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC=C(CC1)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(=CC1)C
• InChI: InChI=1S/C14H22ClN3/c1-3-4-5-13-16-12(14(15)17-13)10-18-8-6-11(2)7-9-18/h6H,3-5,7-10H2,1-2H3,(H,16,17)
• InChIKey: SLEBTGIXHCSOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 10.318067
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7983035
• LogD (pH = 7.4): 2.7492993
• Log P: 2.7971509
• 摩尔折射率: 77.4954 cm^3
• 极化性: 29.771772 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.16
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5