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

• ChemBase编号: 444727
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-19-15-21(9-6-18(19)22-10-12-25-13-11-22)14-16-2-4-17(5-3-16)23-8-1-7-20-23/h1-5,7-8,18-19,24H,6,9-15H2/t18-,19-/m1/s1
• InChIKey: ALHOEUIYKDZPRK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3837066
• LogD (pH = 7.4): -0.2464682
• Log P: 1.1184721
• 摩尔折射率: 98.5851 cm^3
• 极化性: 38.725967 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: 1.61
• LOG S: -1.32
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4