[(3R,5R)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 313458
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H28N4O4/c1-14-2-3-19(28-14)17-9-18(22-21-17)20(26)24-11-15(8-16(12-24)13-25)10-23-4-6-27-7-5-23/h2-3,9,15-16,25H,4-8,10-13H2,1H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: QGGOKTPUSVLPBX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.683183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6934638
• LogD (pH = 7.4): -0.19108452
• Log P: -0.08666247
• 摩尔折射率: 106.3458 cm^3
• 极化性: 41.223618 Å^3
• 极化表面积: 94.83 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: 2
• Log P: -1.03
• LOG S: -2.6
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 5