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

• ChemBase编号: 623999
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(Cn2nccc2)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2/c25-20-16-22(9-6-19(20)23-10-12-26-13-11-23)14-17-2-4-18(5-3-17)15-24-8-1-7-21-24/h1-5,7-8,19-20,25H,6,9-16H2/t19-,20-/m1/s1
• InChIKey: ZVLZBGRQCFEMFS-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2561955
• LogD (pH = 7.4): -0.113580465
• Log P: 1.1849867
• 摩尔折射率: 113.7394 cm^3
• 极化性: 39.8083 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.29
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5