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

• ChemBase编号: 645084
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)OCC)O)cc2
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H36N2O5/c1-4-34-25-8-5-22(6-9-25)19-30-13-11-29(33,12-14-30)24-7-10-26-23(15-24)16-27(36-26)28(32)31-17-20(2)35-21(3)18-31/h5-10,15-16,20-21,33H,4,11-14,17-19H2,1-3H3/t20-,21+
• InChIKey: DWAPSAWAJXQGNP-OYRHEFFESA-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-[(4-ethoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-ethoxyphenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(4-ethoxybenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.91695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28474882
• LogD (pH = 7.4): 2.0503085
• Log P: 3.0718472
• 摩尔折射率: 139.5415 cm^3
• 极化性: 54.969532 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.09
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4