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

• ChemBase编号: 621178
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-12-17(2)25(22-16)19-5-3-4-18(13-19)14-23-7-6-20(21(26)15-23)24-8-10-27-11-9-24/h3-5,12-13,20-21,26H,6-11,14-15H2,1-2H3/t20-,21-/m1/s1
• InChIKey: NJTISYAKIRGHAM-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0242312
• LogD (pH = 7.4): 0.1235679
• Log P: 1.4494035
• 摩尔折射率: 108.3263 cm^3
• 极化性: 42.252583 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: 2.14
• LOG S: -2.23
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4