(4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 361319
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1([C@](CCN(C1)Cc1ccc(n2cncc2)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H27N3O2/c1-18(2)13-21(10-8-19(18,23)14-24-3)12-16-4-6-17(7-5-16)22-11-9-20-15-22/h4-7,9,11,15,23H,8,10,12-14H2,1-3H3/t19-/m1/s1
• InChIKey: BZAPRAVZPUWIRT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[4-(1H-imidazol-1-yl)benzyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7450879
• LogD (pH = 7.4): 0.327781
• Log P: 1.844335
• 摩尔折射率: 105.9658 cm^3
• 极化性: 37.94189 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.04
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5