(3R,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 634293
• 分子式: C13H23ClN4O
• 平均质量: 286.80092
• 单一同位素质量: 286.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C13H23ClN4O/c1-2-3-4-12-16-10(13(14)17-12)7-18-6-5-9(15)11(19)8-18/h9,11,19H,2-8,15H2,1H3,(H,16,17)/t9-,11-/m1/s1
• InChIKey: NKTSJVGBJKROMU-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.434424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.928616
• LogD (pH = 7.4): -1.8925707
• Log P: 0.07001244
• 摩尔折射率: 76.5877 cm^3
• 极化性: 30.336054 Å^3
• 极化表面积: 78.17 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: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -0.99
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 5