[(3R,5R)-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 790097
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(oc(cc1)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H29FN2O3/c23-21-4-2-1-3-20(21)22-6-5-19(28-22)15-25-13-17(11-18(14-25)16-26)12-24-7-9-27-10-8-24/h1-6,17-18,26H,7-16H2/t17-,18-/m1/s1
• InChIKey: WTJNPRGURYCFOF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0231946
• LogD (pH = 7.4): 0.20415932
• Log P: 1.9651318
• 摩尔折射率: 107.768 cm^3
• 极化性: 42.801 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.27
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6