(4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 487741
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: n1c(c[nH]c1CCCC)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@](C(C1)(C)C)(O)COC
• InChI: InChI=1S/C17H31N3O2/c1-5-6-7-15-18-10-14(19-15)11-20-9-8-17(21,13-22-4)16(2,3)12-20/h10,21H,5-9,11-13H2,1-4H3,(H,18,19)/t17-/m1/s1
• InChIKey: OHCQZEZTOHGPDS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.097064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.106725
• LogD (pH = 7.4): 1.4137987
• Log P: 1.7569103
• 摩尔折射率: 88.7196 cm^3
• 极化性: 34.95194 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.24
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7