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

• ChemBase编号: 850176
• 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(Cc3cc(c(cc3)OC)C)CC1)O)cc2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H36N2O5/c1-19-13-22(5-7-25(19)34-4)18-30-11-9-29(33,10-12-30)24-6-8-26-23(14-24)15-27(36-26)28(32)31-16-20(2)35-21(3)17-31/h5-8,13-15,20-21,33H,9-12,16-18H2,1-4H3/t20-,21+
• InChIKey: FJJXTNDYZFFOCR-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-methoxy-3-methylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(4-methoxy-3-methylbenzyl)-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): 0.35581574
• LogD (pH = 7.4): 2.1076226
• Log P: 3.2284608
• 摩尔折射率: 139.8341 cm^3
• 极化性: 54.893116 Å^3
• 极化表面积: 75.38 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: 1
• Log P: 3.58
• LOG S: -6.17
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4