(4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 646416
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(ncnn1CC)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ncnn1CC
• InChI: InChI=1S/C14H26N4O2/c1-5-18-12(15-11-16-18)8-17-7-6-14(19,10-20-4)13(2,3)9-17/h11,19H,5-10H2,1-4H3/t14-/m1/s1
• InChIKey: NKMPYTLRCRVPGI-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.5484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9285872
• LogD (pH = 7.4): 0.18089047
• Log P: 0.25248533
• 摩尔折射率: 90.1705 cm^3
• 极化性: 30.394638 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.54
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5