4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-fluorophenyl)methyl]piperidin-4-ol

• ChemBase编号: 599485
• 分子式: C27H31FN2O4
• 平均质量: 466.5444432
• 单一同位素质量: 466.2267857
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3cc(F)ccc3)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H31FN2O4/c1-18-15-30(16-19(2)33-18)26(31)25-14-21-13-22(6-7-24(21)34-25)27(32)8-10-29(11-9-27)17-20-4-3-5-23(28)12-20/h3-7,12-14,18-19,32H,8-11,15-17H2,1-2H3/t18-,19+
• InChIKey: ACDYGJZCVZJBOE-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-fluorophenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(3-fluorophenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(3-fluorobenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52198935
• LogD (pH = 7.4): 2.288937
• Log P: 3.0154126
• 摩尔折射率: 128.5461 cm^3
• 极化性: 50.263973 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.99
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4