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

• ChemBase编号: 647380
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)oc2c(c1)cc(C1(CCN(CC(C)(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)CC(C)(C)C
• InChI: InChI=1S/C25H36N2O4/c1-17-14-27(15-18(2)30-17)23(28)22-13-19-12-20(6-7-21(19)31-22)25(29)8-10-26(11-9-25)16-24(3,4)5/h6-7,12-13,17-18,29H,8-11,14-16H2,1-5H3/t17-,18+
• InChIKey: MIRHHWGSFKYYFO-HDICACEKSA-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-(2,2-dimethylpropyl)piperidin-4-ol
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-benzofuran-5-yl}-1-(2,2-dimethylpropyl)piperidin-4-ol
• 别名: 4-(2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-benzofuran-5-yl)-1-(2,2-dimethylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52357537
• LogD (pH = 7.4): 0.95812595
• Log P: 2.7705414
• 摩尔折射率: 121.8594 cm^3
• 极化性: 48.38528 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: 3.06
• LOG S: -5.27
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4