(3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 494819
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-12-17(2)18(20(13-16)25-6-3-5-22-25)14-23-7-4-19(21(26)15-23)24-8-10-27-11-9-24/h3,5-6,12-13,19,21,26H,4,7-11,14-15H2,1-2H3/t19-,21-/m1/s1
• InChIKey: QSGNWOPNKOKSMV-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5542561
• LogD (pH = 7.4): 0.49667355
• Log P: 2.145315
• 摩尔折射率: 108.6675 cm^3
• 极化性: 42.257664 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: 2.55
• LOG S: -1.69
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4