(4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 644923
• 分子式: C16H28ClN3O
• 平均质量: 313.86602
• 单一同位素质量: 313.19209021
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H28ClN3O/c1-5-6-7-13-18-12(14(17)19-13)10-20-9-8-16(4,21)15(2,3)11-20/h21H,5-11H2,1-4H3,(H,18,19)/t16-/m0/s1
• InChIKey: QBIPOLYJMFJYCV-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2326212
• LogD (pH = 7.4): 2.3948789
• Log P: 2.4797492
• 摩尔折射率: 87.2306 cm^3
• 极化性: 34.320877 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.86
• LOG S: -2.92
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5