(3R,4R)-4-cyclobutyl-1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol

• ChemBase编号: 517463
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: [C@]1([C@@H](CN(Cc2c(OCCCn3cncc3)cccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C23H33N3O2/c1-19-16-26(13-10-23(19,27)21-7-4-8-21)17-20-6-2-3-9-22(20)28-15-5-12-25-14-11-24-18-25/h2-3,6,9,11,14,18-19,21,27H,4-5,7-8,10,12-13,15-17H2,1H3/t19-,23+/m1/s1
• InChIKey: JBAALTTWGNDQDI-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7860333
• LogD (pH = 7.4): 1.418053
• Log P: 2.6701558
• 摩尔折射率: 112.4431 cm^3
• 极化性: 43.802696 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8