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

• ChemBase编号: 467759
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-27-21-4-3-17(13-18(21)15-25-7-2-6-22-25)14-23-8-5-19(20(26)16-23)24-9-11-28-12-10-24/h2-4,6-7,13,19-20,26H,5,8-12,14-16H2,1H3/t19-,20-/m1/s1
• InChIKey: BUMJKXOPLASCFH-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1770074
• LogD (pH = 7.4): 0.013639558
• Log P: 1.0273155
• 摩尔折射率: 120.2026 cm^3
• 极化性: 42.329216 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.32
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5