(3S,4S)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 379378
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1c(C)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-16-7-3-4-8-18(16)24-13-17(11-21-24)12-22-14-19(20(25)15-22)23-9-5-2-6-10-23/h3-4,7-8,11,13,19-20,25H,2,5-6,9-10,12,14-15H2,1H3/t19-,20-/m0/s1
• InChIKey: MHAHHNAWGSKDLU-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63161564
• LogD (pH = 7.4): 0.95718217
• Log P: 2.6408002
• 摩尔折射率: 101.8284 cm^3
• 极化性: 39.815342 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.86
• LOG S: -2.26
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4