[(3S,5R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 428277
• 分子式: C17H31ClN4O
• 平均质量: 342.90724
• 单一同位素质量: 342.21863931
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H](CO)C[C@@H](C1)CN(C)C
• InChI: InChI=1S/C17H31ClN4O/c1-4-5-6-16-19-15(17(18)20-16)11-22-9-13(8-21(2)3)7-14(10-22)12-23/h13-14,23H,4-12H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: YFSKCCLYBVWUDL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.461825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4797907
• LogD (pH = 7.4): -1.0723565
• Log P: 1.0036682
• 摩尔折射率: 96.5806 cm^3
• 极化性: 37.6886 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.45
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8