(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 474156
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: C1([C@](CCN(C1)Cc1ncc[nH]1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C13H23N3O2/c1-12(2)9-16(8-11-14-5-6-15-11)7-4-13(12,17)10-18-3/h5-6,17H,4,7-10H2,1-3H3,(H,14,15)/t13-/m1/s1
• InChIKey: IHLWFVHQOCXODG-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.57023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.326933
• LogD (pH = 7.4): -0.107402444
• Log P: 0.035866953
• 摩尔折射率: 70.2992 cm^3
• 极化性: 27.670374 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: 0.05
• LOG S: -0.08
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4