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

• ChemBase编号: 661604
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C20H28N4O3/c1-26-17-3-4-18(24-7-2-6-21-24)16(13-17)14-22-8-5-19(20(25)15-22)23-9-11-27-12-10-23/h2-4,6-7,13,19-20,25H,5,8-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: WKRNMRXBRZGNIL-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3568344
• LogD (pH = 7.4): -0.1696279
• Log P: 0.9608008
• 摩尔折射率: 105.0483 cm^3
• 极化性: 41.239086 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.81
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4