(4S)-1-(1H-imidazol-4-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 703648
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: C1([C@](CCN(C1)Cc1nc[nH]c1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C13H23N3O2/c1-12(2)8-16(7-11-6-14-10-15-11)5-4-13(12,17)9-18-3/h6,10,17H,4-5,7-9H2,1-3H3,(H,14,15)/t13-/m1/s1
• InChIKey: PIGTURYDVIVIRF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1H-imidazol-4-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1H-imidazol-4-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(1H-imidazol-4-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.819015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7399056
• LogD (pH = 7.4): -0.2798435
• Log P: 0.04417239
• 摩尔折射率: 70.45 cm^3
• 极化性: 27.669592 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: 0.34
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4