(3R,4R)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 633295
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-16-3-4-18(24-7-2-6-21-24)17(13-16)14-22-8-5-19(20(25)15-22)23-9-11-26-12-10-23/h2-4,6-7,13,19-20,25H,5,8-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: DTHVTRINEGIWOW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9665058
• LogD (pH = 7.4): 0.1388083
• Log P: 1.6318935
• 摩尔折射率: 103.6263 cm^3
• 极化性: 40.490726 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.47
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4