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

• ChemBase编号: 516750
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: c1(C(=O)N2C[C@H](O[C@H](C2)C)C)oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)C)C)CC1)O)cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C29H36N2O4/c1-19-5-6-23(20(2)13-19)18-30-11-9-29(33,10-12-30)25-7-8-26-24(14-25)15-27(35-26)28(32)31-16-21(3)34-22(4)17-31/h5-8,13-15,21-22,33H,9-12,16-18H2,1-4H3/t21-,22+
• InChIKey: BILDVYVJYVQECA-SZPZYZBQSA-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-[(2,4-dimethylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-[(2,4-dimethylphenyl)methyl]piperidin-4-ol
• 别名: 1-(2,4-dimethylbenzyl)-4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7101153
• LogD (pH = 7.4): 2.3139038
• Log P: 3.8995533
• 摩尔折射率: 138.4121 cm^3
• 极化性: 54.146103 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: 4.11
• LOG S: -6.45
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4